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PUBCHEM-ZINC05742284

 MMsINC code: MMs03368463
Type: Neutral
Formula: C20H30O2
SMILES:   O=C1CCC2(C(CCC3C2CC=C(CO)C3C=C)C1(C)C)C
InChI:   InChI=1/C20H30O2/c1-5-14-13(12-21)6-8-16-15(14)7-9-17-19(2,3)18(22)10-11-20(16,17)4/h5-6,14-17,21H,1,7-12H2,2-4H3/t14-,15+,16-,17+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.91674  SlogP: 4.1488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225781  Sterimol/B1: 3.11298  Sterimol/B2: 3.64742  Sterimol/B3: 5.3661
  Sterimol/B4: 5.42452  Sterimol/L: 13.3814 
 
 Surface and Volume Properties
  Accessible surface: 514.546  Positive charged surface: 355.387  Negative charged surface: 159.159  Volume: 319.625
  Hydrophobic surface: 336.19  Hydrophilic surface: 178.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.