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NCID-ZINC05922906

 MMsINC code: MMs02511386
Type: Neutral
Formula: C30H50O2
SMILES:   OC1CCC23C(CCC4C2(CCC2(C)C4(CCC2C(C\C=C\C(O)(C)C)C)C)C3)C1(C)
C
InChI:   InChI=1/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.728 g/mol  logS: -10.1257  SlogP: 7.1397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718671  Sterimol/B1: 2.382  Sterimol/B2: 3.47876  Sterimol/B3: 5.02205
  Sterimol/B4: 6.54743  Sterimol/L: 20.9099 
 
 Surface and Volume Properties
  Accessible surface: 714.808  Positive charged surface: 522.948  Negative charged surface: 191.86  Volume: 478.25
  Hydrophobic surface: 514.736  Hydrophilic surface: 200.072
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.