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NCID-ZINC01682197

 MMsINC code: MMs02316004
Type: Ionized
Formula: C8H11O4-
SMILES:   O(C(=O)C1CC(CC1)C(=O)[O-])C
InChI:   InChI=1/C8H12O4/c1-12-8(11)6-3-2-5(4-6)7(9)10/h5-6H,2-4H2,1H3,(H,9,10)/p-1/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=17.2346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.172 g/mol  logS: -0.52211  SlogP: -0.6744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113789  Sterimol/B1: 3.24461  Sterimol/B2: 3.29555  Sterimol/B3: 3.32483
  Sterimol/B4: 3.61577  Sterimol/L: 11.9959 
 
 Surface and Volume Properties
  Accessible surface: 356.037  Positive charged surface: 241.278  Negative charged surface: 114.76  Volume: 157.75
  Hydrophobic surface: 236.779  Hydrophilic surface: 119.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02316003
NCID-ZINC01682197