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CHEMSTAR-ZINC00294714

 MMsINC code: MMs01074517
Type: Ionized
Formula: C9H9N2O5-
SMILES:   o1cccc1C(=O)NC(CC(=O)N)C(=O)[O-]
InChI:   InChI=1/C9H10N2O5/c10-7(12)4-5(9(14)15)11-8(13)6-2-1-3-16-6/h1-3,5H,4H2,(H2,10,12)(H,11,13)(H,14,15)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=15.9997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.18 g/mol  logS: -1.69935  SlogP: -1.9967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120956  Sterimol/B1: 2.99503  Sterimol/B2: 3.43456  Sterimol/B3: 4.38637
  Sterimol/B4: 4.81756  Sterimol/L: 11.8446 
 
 Surface and Volume Properties
  Accessible surface: 412.244  Positive charged surface: 194.989  Negative charged surface: 217.255  Volume: 189.75
  Hydrophobic surface: 191.946  Hydrophilic surface: 220.298
 
 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:


MMs01074516
CHEMSTAR-ZINC00294714