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PUBCHEM-ZINC05783830

 MMsINC code: MMs03384487
Type: Ionized
Formula: C8H5Cl2N2O4-
SMILES:   Clc1cc(NCC(=O)[O-])c([N+](=O)[O-])cc1Cl
InChI:   InChI=1/C8H6Cl2N2O4/c9-4-1-6(11-3-8(13)14)7(12(15)16)2-5(4)10/h1-2,11H,3H2,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.044 g/mol  logS: -3.69644  SlogP: 1.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237198  Sterimol/B1: 2.56482  Sterimol/B2: 2.67505  Sterimol/B3: 4.00346
  Sterimol/B4: 6.27928  Sterimol/L: 13.148 
 
 Surface and Volume Properties
  Accessible surface: 412.787  Positive charged surface: 116.757  Negative charged surface: 296.029  Volume: 192.25
  Hydrophobic surface: 238.732  Hydrophilic surface: 174.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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MMs03384486
PUBCHEM-ZINC05783830