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MICROSOURCE-ZINC03873368

 MMsINC code: MMs02188221
Type: Ionized
Formula: C7H9O4-
SMILES:   O=C(\C=C(\O)/C)CCC(=O)[O-]
InChI:   InChI=1/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h4,8H,2-3H2,1H3,(H,10,11)/p-1/b5-4+

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Potential Energy
Epot(MMFF94)=12.5336 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: 0.0340724  Sterimol/B1: 2.10985  Sterimol/B2: 2.3131  Sterimol/B3: 2.53198
  Sterimol/B4: 4.55035  Sterimol/L: 12.1494 
 
 Surface and Volume Properties
  Accessible surface: 347.193  Positive charged surface: 188.817  Negative charged surface: 158.376  Volume: 144.875
  Hydrophobic surface: 176.477  Hydrophilic surface: 170.716
 
 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