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NCID-ZINC05891241

 MMsINC code: MMs02510686
Type: Neutral
Formula: C31H52O3
SMILES:   OC1(CC\C(=C(/C=O)\C)\C(CCCO)C1(CC\C=C(/CCC1C(C)(C)C(CCC1=C)C
)\C)C)C
InChI:   InChI=1/C31H52O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,21,25,27-28,32,34H,2,9-10,12-20H2,1,3-8H3/b22-11+,26-24-/t25-,27-,28+,30+,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5479.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.754 g/mol  logS: -7.64381  SlogP: 7.5768  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121189  Sterimol/B1: 4.10809  Sterimol/B2: 4.33483  Sterimol/B3: 5.71865
  Sterimol/B4: 7.72579  Sterimol/L: 18.3635 
 
 Surface and Volume Properties
  Accessible surface: 792.711  Positive charged surface: 559.195  Negative charged surface: 233.515  Volume: 517.625
  Hydrophobic surface: 562.909  Hydrophilic surface: 229.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.