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PUBCHEM-ZINC03876004

 MMsINC code: MMs03083169
Type: Neutral
Formula: C20H30O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(=O)C=C1C)CC3)C
InChI:   InChI=1/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,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)=133.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.97929  SlogP: 4.1252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173351  Sterimol/B1: 1.99057  Sterimol/B2: 3.64846  Sterimol/B3: 4.10849
  Sterimol/B4: 7.42395  Sterimol/L: 13.2214 
 
 Surface and Volume Properties
  Accessible surface: 495.965  Positive charged surface: 347.016  Negative charged surface: 148.949  Volume: 311.875
  Hydrophobic surface: 378.34  Hydrophilic surface: 117.625
 
 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.