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ASINEX-ZINC00376450

 MMsINC code: MMs00126241
Type: Ionized
Formula: C8H8NO4-
SMILES:   o1c(ccc1C)C(=O)NCC(=O)[O-]
InChI:   InChI=1/C8H9NO4/c1-5-2-3-6(13-5)8(12)9-4-7(10)11/h2-3H,4H2,1H3,(H,9,12)(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=17.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.155 g/mol  logS: -1.85226  SlogP: -0.93228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193926  Sterimol/B1: 2.3622  Sterimol/B2: 2.37363  Sterimol/B3: 2.37436
  Sterimol/B4: 6.0115  Sterimol/L: 12.386 
 
 Surface and Volume Properties
  Accessible surface: 385.413  Positive charged surface: 204.552  Negative charged surface: 180.86  Volume: 160.625
  Hydrophobic surface: 232.804  Hydrophilic surface: 152.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00126240
ASINEX-ZINC00376450