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PUBCHEM-ZINC06032102

 MMsINC code: MMs03504778
Type: Neutral
Formula: C20H32O2
SMILES:   OC1C=2C(CCC(C=2)(C=C)C)C2(C(C1)C(CCC2)(CO)C)C
InChI:   InChI=1/C20H32O2/c1-5-18(2)10-7-15-14(12-18)16(22)11-17-19(3,13-21)8-6-9-20(15,17)4/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16-,17+,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -5.336  SlogP: 4.0847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214986  Sterimol/B1: 3.50068  Sterimol/B2: 4.69275  Sterimol/B3: 4.9258
  Sterimol/B4: 5.10449  Sterimol/L: 13.4384 
 
 Surface and Volume Properties
  Accessible surface: 516.267  Positive charged surface: 381.282  Negative charged surface: 134.986  Volume: 322.625
  Hydrophobic surface: 344.729  Hydrophilic surface: 171.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.