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MICROSOURCE-ZINC03873368

 MMsINC code: MMs02188219
Type: Ionized
Formula: C7H9O4-
SMILES:   O=C(\C=C(\O)/CCC(=O)[O-])C
InChI:   InChI=1/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h4,9H,2-3H2,1H3,(H,10,11)/p-1/b6-4+

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Potential Energy
Epot(MMFF94)=10.5927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.145 g/mol  logS: -0.12928  SlogP: -0.4526  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0889821  Sterimol/B1: 2.72761  Sterimol/B2: 2.79502  Sterimol/B3: 3.04242
  Sterimol/B4: 4.80772  Sterimol/L: 11.1846 
 
 Surface and Volume Properties
  Accessible surface: 343.45  Positive charged surface: 177.928  Negative charged surface: 165.522  Volume: 144.75
  Hydrophobic surface: 171.464  Hydrophilic surface: 171.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02188212
MICROSOURCE-ZINC03873368