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PUBCHEM-ZINC06067695

 MMsINC code: MMs03520644
Type: Neutral
Formula: C18H28O2
SMILES:   OC1CC2C(C3C(C4CCC(=O)C4(CC3)C)CC2)CC1
InChI:   InChI=1/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.42 g/mol  logS: -4.03139  SlogP: 3.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115032  Sterimol/B1: 1.969  Sterimol/B2: 3.54538  Sterimol/B3: 4.72395
  Sterimol/B4: 5.4904  Sterimol/L: 13.6458 
 
 Surface and Volume Properties
  Accessible surface: 482.803  Positive charged surface: 366.472  Negative charged surface: 116.331  Volume: 285.25
  Hydrophobic surface: 386.574  Hydrophilic surface: 96.229
 
 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.