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CHEMSTAR-ZINC00294713

 MMsINC code: MMs01074514
Type: Neutral
Formula: C9H10N2O5
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)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=20.3014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.188 g/mol  logS: -1.4389  SlogP: -0.662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886389  Sterimol/B1: 3.204  Sterimol/B2: 3.22033  Sterimol/B3: 4.38447
  Sterimol/B4: 5.25932  Sterimol/L: 12.2581 
 
 Surface and Volume Properties
  Accessible surface: 422.144  Positive charged surface: 235.695  Negative charged surface: 186.45  Volume: 190.625
  Hydrophobic surface: 191.698  Hydrophilic surface: 230.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01074515
CHEMSTAR-ZINC00294713