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NCID-ZINC00399105

 MMsINC code: MMs02215978
Type: Neutral
Formula: C8H14O3
SMILES:   OC1CCCCC1C(OC)=O
InChI:   InChI=1/C8H14O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6-7,9H,2-5H2,1H3/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=16.6615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.82202  SlogP: 0.7105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973159  Sterimol/B1: 2.93151  Sterimol/B2: 2.96465  Sterimol/B3: 3.77739
  Sterimol/B4: 4.7061  Sterimol/L: 11.2286 
 
 Surface and Volume Properties
  Accessible surface: 352.232  Positive charged surface: 284.94  Negative charged surface: 67.2918  Volume: 159.625
  Hydrophobic surface: 277.717  Hydrophilic surface: 74.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.