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NCID-ZINC05081076

 MMsINC code: MMs02437514
Type: Neutral
Formula: C31H48O4
SMILES:   OC1CC2(C=3C(CCC2(C)C1C(CCC=C(C)C)C(OC)=O)C1(C(CC=3)C(C)(C)C(
=O)CC1)C)C
InChI:   InChI=1/C31H48O4/c1-19(2)10-9-11-20(27(34)35-8)26-23(32)18-31(7)22-12-13-24-28(3,4)25(33)15-16-29(24,5)21(22)14-17-30(26,31)6/h10,12,20-21,23-24,26,32H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,26+,29-,30-,31+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.721 g/mol  logS: -6.96341  SlogP: 6.6671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598876  Sterimol/B1: 3.84585  Sterimol/B2: 3.90514  Sterimol/B3: 4.40677
  Sterimol/B4: 6.97874  Sterimol/L: 20.3891 
 
 Surface and Volume Properties
  Accessible surface: 744.095  Positive charged surface: 522.079  Negative charged surface: 222.016  Volume: 503.875
  Hydrophobic surface: 561.324  Hydrophilic surface: 182.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.