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PUBCHEM-ZINC04529576

 MMsINC code: MMs03129106
Type: Neutral
Formula: C8H14O2
SMILES:   OC(=O)C1CC(CCC1)C
InChI:   InChI=1/C8H14O2/c1-6-3-2-4-7(5-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=13.0383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.95612  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266269  Sterimol/B1: 2.18124  Sterimol/B2: 2.54901  Sterimol/B3: 4.20754
  Sterimol/B4: 5.24848  Sterimol/L: 9.8548 
 
 Surface and Volume Properties
  Accessible surface: 323.401  Positive charged surface: 231.567  Negative charged surface: 91.8349  Volume: 146.875
  Hydrophobic surface: 215.89  Hydrophilic surface: 107.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03129107
PUBCHEM-ZINC04529576