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NCID-ZINC04777689

 MMsINC code: MMs02404906
Type: Neutral
Formula: C20H32O2
SMILES:   O(C)C1CC2=CCC3C4CC(O)CC4(CCC3C2(CC1)C)C
InChI:   InChI=1/C20H32O2/c1-19-8-7-17-16(18(19)11-14(21)12-19)5-4-13-10-15(22-3)6-9-20(13,17)2/h4,14-18,21H,5-12H2,1-3H3/t14-,15-,16+,17-,18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -4.58881  SlogP: 4.3251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972973  Sterimol/B1: 2.18765  Sterimol/B2: 3.47277  Sterimol/B3: 4.75173
  Sterimol/B4: 5.09869  Sterimol/L: 15.8779 
 
 Surface and Volume Properties
  Accessible surface: 527.502  Positive charged surface: 419.816  Negative charged surface: 107.686  Volume: 323.25
  Hydrophobic surface: 433.438  Hydrophilic surface: 94.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.