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


NCID-ZINC05179147

 MMsINC code: MMs02445655
Type: Neutral
Formula: C30H48O2
SMILES:   OC1CCC2(C(CCC3(C2CCC2C4C(CCC23C)(CCC4C(C)=C)C=O)C)C1(C)C)C
InChI:   InChI=1/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21-,22-,23+,24-,25-,27+,28+,29-,30+/m0/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)=279.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.712 g/mol  logS: -9.47018  SlogP: 7.2038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.230632  Sterimol/B1: 3.20074  Sterimol/B2: 3.40061  Sterimol/B3: 5.33525
  Sterimol/B4: 7.57811  Sterimol/L: 14.6448 
 
 Surface and Volume Properties
  Accessible surface: 604.894  Positive charged surface: 423.671  Negative charged surface: 181.223  Volume: 463
  Hydrophobic surface: 454.094  Hydrophilic surface: 150.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.