logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02048942

 MMsINC code: MMs02865988
Type: Neutral
Formula: C30H46O
SMILES:   O=C1C=CC2(C(CCC3(C2CCC2C4C(CCC23C)(CCC4C(C)=C)C)C)C1(C)C)C
InChI:   InChI=1/C30H46O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h13,15,20-23,25H,1,9-12,14,16-18H2,2-8H3/t20-,21-,22-,23+,25+,27-,28+,29+,30-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=267.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.697 g/mol  logS: -11.6484  SlogP: 8.009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244437  Sterimol/B1: 3.03613  Sterimol/B2: 4.25428  Sterimol/B3: 5.85483
  Sterimol/B4: 6.21296  Sterimol/L: 15.4614 
 
 Surface and Volume Properties
  Accessible surface: 613.056  Positive charged surface: 413.69  Negative charged surface: 199.366  Volume: 449.75
  Hydrophobic surface: 468.812  Hydrophilic surface: 144.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.