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NCID-ZINC01654152

 MMsINC code: MMs02292994
Type: Neutral
Formula: C8H12O2
SMILES:   OC(=O)C1CCC(=CC1)C
InChI:   InChI=1/C8H12O2/c1-6-2-4-7(5-3-6)8(9)10/h2,7H,3-5H2,1H3,(H,9,10)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=3.96149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.60698  SlogP: 1.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916897  Sterimol/B1: 2.85168  Sterimol/B2: 2.93789  Sterimol/B3: 3.34889
  Sterimol/B4: 3.9741  Sterimol/L: 10.7987 
 
 Surface and Volume Properties
  Accessible surface: 331.321  Positive charged surface: 224.959  Negative charged surface: 106.362  Volume: 143.75
  Hydrophobic surface: 220.817  Hydrophilic surface: 110.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02292995
NCID-ZINC01654152