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ENAMINE-ZINC03386583

 MMsINC code: MMs01410982
Type: Neutral
Formula: C17H13ClN2O6
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O
InChI:   InChI=1/C17H13ClN2O6/c1-10(21)11-3-2-4-13(7-11)19-16(22)9-26-17(23)14-6-5-12(18)8-15(14)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)=106.64 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: 0.0251467  Sterimol/B1: 2.60725  Sterimol/B2: 2.9137  Sterimol/B3: 3.57622
  Sterimol/B4: 7.20812  Sterimol/L: 17.7119 
 
 Surface and Volume Properties
  Accessible surface: 613.736  Positive charged surface: 277.799  Negative charged surface: 335.936  Volume: 312.875
  Hydrophobic surface: 429.788  Hydrophilic surface: 183.948
 
 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.