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NCID-ZINC00395632

 MMsINC code: MMs02215445
Type: Neutral
Formula: C8H14O3
SMILES:   OC1CCCC1C(OCC)=O
InChI:   InChI=1/C8H14O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6-7,9H,2-5H2,1H3/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=20.7888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.63401  SlogP: 0.7105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951205  Sterimol/B1: 2.67191  Sterimol/B2: 3.58737  Sterimol/B3: 3.88427
  Sterimol/B4: 3.98778  Sterimol/L: 11.8292 
 
 Surface and Volume Properties
  Accessible surface: 367.747  Positive charged surface: 285.573  Negative charged surface: 82.1745  Volume: 160.125
  Hydrophobic surface: 275.603  Hydrophilic surface: 92.144
 
 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.