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PUBCHEM-ZINC05378251

 MMsINC code: MMs03251238
Type: Neutral
Formula: C17H22O2
SMILES:   OC(=O)\C=C\c1c(C)c(c2c(CCC2(C)C)c1C)C
InChI:   InChI=1/C17H22O2/c1-10-11(2)16-14(8-9-17(16,4)5)12(3)13(10)6-7-15(18)19/h6-7H,8-9H2,1-5H3,(H,18,19)/b7-6+

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Potential Energy
Epot(MMFF94)=74.4434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.361 g/mol  logS: -5.67332  SlogP: 3.93343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910893  Sterimol/B1: 2.55202  Sterimol/B2: 2.968  Sterimol/B3: 4.09504
  Sterimol/B4: 7.12385  Sterimol/L: 14.3091 
 
 Surface and Volume Properties
  Accessible surface: 487.863  Positive charged surface: 310.088  Negative charged surface: 177.775  Volume: 273.5
  Hydrophobic surface: 354.587  Hydrophilic surface: 133.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03251239
PUBCHEM-ZINC05378251