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PUBCHEM-ZINC01845035

 MMsINC code: MMs02823538
Type: Neutral
Formula: C7H12O2
SMILES:   OC(=O)C1CC(C1)CC
InChI:   InChI=1/C7H12O2/c1-2-5-3-6(4-5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/t5-,6+

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Potential Energy
Epot(MMFF94)=8.40888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.4409  SlogP: 1.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141638  Sterimol/B1: 2.71121  Sterimol/B2: 2.88302  Sterimol/B3: 3.26625
  Sterimol/B4: 4.07153  Sterimol/L: 10.9189 
 
 Surface and Volume Properties
  Accessible surface: 322.871  Positive charged surface: 133.272  Negative charged surface: 77.563  Volume: 133.375
  Hydrophobic surface: 204.95  Hydrophilic surface: 117.921
 
 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


MMs02823539
PUBCHEM-ZINC01845035