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KEYORGANICS-ZINC04108392

 MMsINC code: MMs02124023
Type: Neutral
Formula: C8H7ClN2O4
SMILES:   Clc1cc([N+](=O)[O-])c(NCC(O)=O)cc1
InChI:   InChI=1/C8H7ClN2O4/c9-5-1-2-6(10-4-8(12)13)7(3-5)11(14)15/h1-3,10H,4H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=65.0965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.607 g/mol  logS: -2.7017  SlogP: 1.7447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158178  Sterimol/B1: 2.36704  Sterimol/B2: 2.48517  Sterimol/B3: 2.53472
  Sterimol/B4: 6.74093  Sterimol/L: 13.3794 
 
 Surface and Volume Properties
  Accessible surface: 395.582  Positive charged surface: 158.063  Negative charged surface: 237.519  Volume: 178.625
  Hydrophobic surface: 209.194  Hydrophilic surface: 186.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02124024
KEYORGANICS-ZINC04108392