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NCID-ZINC00399103

 MMsINC code: MMs02215976
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)=17.4178 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: 0.121636  Sterimol/B1: 2.92565  Sterimol/B2: 3.1196  Sterimol/B3: 3.68669
  Sterimol/B4: 3.79673  Sterimol/L: 11.2353 
 
 Surface and Volume Properties
  Accessible surface: 350.571  Positive charged surface: 287.072  Negative charged surface: 63.4987  Volume: 157.75
  Hydrophobic surface: 282.574  Hydrophilic surface: 67.997
 
 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.