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NCID-ZINC01563535

 MMsINC code: MMs02225306
Type: Ionized
Formula: C8H15O4-
SMILES:   OC(CCCCCO)CC(=O)[O-]
InChI:   InChI=1/C8H16O4/c9-5-3-1-2-4-7(10)6-8(11)12/h7,9-10H,1-6H2,(H,11,12)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.53565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.204 g/mol  logS: -0.13075  SlogP: -0.96  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459549  Sterimol/B1: 2.5397  Sterimol/B2: 2.59607  Sterimol/B3: 2.84723
  Sterimol/B4: 3.71499  Sterimol/L: 14.5354 
 
 Surface and Volume Properties
  Accessible surface: 392.692  Positive charged surface: 270.675  Negative charged surface: 122.017  Volume: 173.125
  Hydrophobic surface: 224.723  Hydrophilic surface: 167.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02225305
NCID-ZINC01563535