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


PUBCHEM-ZINC05758793

 MMsINC code: MMs03373031
Type: Neutral
Formula: C27H46O2
SMILES:   OC12CC(O)CCC1(C1C(C3CCC(C(CCCC(C)C)C)C3(CC1)C)C=C2)C
InChI:   InChI=1/C27H46O2/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h12,16,18-24,28-29H,6-11,13-15,17H2,1-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-/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)=158.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -9.30895  SlogP: 6.3595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573541  Sterimol/B1: 2.01923  Sterimol/B2: 3.69345  Sterimol/B3: 5.19511
  Sterimol/B4: 5.88084  Sterimol/L: 21.1611 
 
 Surface and Volume Properties
  Accessible surface: 674.801  Positive charged surface: 509.767  Negative charged surface: 165.035  Volume: 437.625
  Hydrophobic surface: 500.198  Hydrophilic surface: 174.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.