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PHARMEK-ZINC01825758

 MMsINC code: MMs02622613
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC2(C(CCC3(C2CCC2C4C(CCC23C)(CCC4C(C)=C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O/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/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22-,23-,24+,25+,27-,28-,29+,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=261.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -11.6519  SlogP: 8.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165212  Sterimol/B1: 2.1106  Sterimol/B2: 3.32432  Sterimol/B3: 5.22716
  Sterimol/B4: 8.09659  Sterimol/L: 15.3446 
 
 Surface and Volume Properties
  Accessible surface: 639.195  Positive charged surface: 454.589  Negative charged surface: 184.607  Volume: 462.25
  Hydrophobic surface: 493.688  Hydrophilic surface: 145.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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
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Ions/Tautomers related molecules: no related molecules available.