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ENAMINE-ZINC03504961

 MMsINC code: MMs01479161
Type: Neutral
Formula: C17H13ClN2O6
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1ccccc1C(=O)C)=O
InChI:   InChI=1/C17H13ClN2O6/c1-10(21)12-4-2-3-5-14(12)19-16(22)9-26-17(23)11-6-7-13(18)15(8-11)20(24)25/h2-8H,9H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.752 g/mol  logS: -5.59983  SlogP: 3.2463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206039  Sterimol/B1: 2.43667  Sterimol/B2: 2.56085  Sterimol/B3: 4.03244
  Sterimol/B4: 7.17882  Sterimol/L: 18.6975 
 
 Surface and Volume Properties
  Accessible surface: 601.225  Positive charged surface: 278.986  Negative charged surface: 322.238  Volume: 315.125
  Hydrophobic surface: 425.207  Hydrophilic surface: 176.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.