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CHEMDIV-ZINC02493945

 MMsINC code: MMs00881503
Type: Ionized
Formula: C12H10NO4-
SMILES:   O(CC(=O)[O-])C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C12H11NO4/c1-13-9-5-3-2-4-8(9)10(6-11(13)14)17-7-12(15)16/h2-6H,7H2,1H3,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=50.7199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.215 g/mol  logS: -2.4519  SlogP: -0.2296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288765  Sterimol/B1: 2.95404  Sterimol/B2: 2.9551  Sterimol/B3: 3.36262
  Sterimol/B4: 7.25416  Sterimol/L: 11.9197 
 
 Surface and Volume Properties
  Accessible surface: 424.265  Positive charged surface: 238.719  Negative charged surface: 185.546  Volume: 209.375
  Hydrophobic surface: 282.569  Hydrophilic surface: 141.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00881502
CHEMDIV-ZINC02493945