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MAYBRIDGE-ZINC00173568

 MMsINC code: MMs02147180
Type: Neutral
Formula: C11H14O3
SMILES:   O=C1C2CC3CC(CC1C3)C2C(O)=O
InChI:   InChI=1/C11H14O3/c12-10-7-2-5-1-6(4-7)9(11(13)14)8(10)3-5/h5-9H,1-4H2,(H,13,14)/t5-,6+,7-,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=30.5455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -1.22033  SlogP: 1.3223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.484147  Sterimol/B1: 2.38128  Sterimol/B2: 3.04219  Sterimol/B3: 4.74596
  Sterimol/B4: 5.36932  Sterimol/L: 9.86618 
 
 Surface and Volume Properties
  Accessible surface: 350.801  Positive charged surface: 240.134  Negative charged surface: 110.667  Volume: 176.25
  Hydrophobic surface: 233.917  Hydrophilic surface: 116.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02147181
MAYBRIDGE-ZINC00173568