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PUBCHEM-ZINC04529577

 MMsINC code: MMs03129108
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+/m0/s1

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Potential Energy
Epot(MMFF94)=4.74947 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: 0.139665  Sterimol/B1: 2.59833  Sterimol/B2: 2.80898  Sterimol/B3: 2.99522
  Sterimol/B4: 5.48407  Sterimol/L: 10.6547 
 
 Surface and Volume Properties
  Accessible surface: 328.989  Positive charged surface: 240.916  Negative charged surface: 88.0734  Volume: 150.625
  Hydrophobic surface: 219.316  Hydrophilic surface: 109.673
 
 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


MMs03129109
PUBCHEM-ZINC04529577