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ENAMINE-ZINC03386602

 MMsINC code: MMs01410994
Type: Neutral
Formula: C17H15ClN2O5
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(OCC(=O)Nc1cccc(C)c1C)=O
InChI:   InChI=1/C17H15ClN2O5/c1-10-4-3-5-14(11(10)2)19-16(21)9-25-17(22)13-7-6-12(18)8-15(13)20(23)24/h3-8H,9H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.769 g/mol  logS: -5.92195  SlogP: 3.66054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253463  Sterimol/B1: 2.61269  Sterimol/B2: 3.87513  Sterimol/B3: 4.36884
  Sterimol/B4: 5.20692  Sterimol/L: 18.8566 
 
 Surface and Volume Properties
  Accessible surface: 597.703  Positive charged surface: 281.287  Negative charged surface: 316.417  Volume: 309
  Hydrophobic surface: 461.67  Hydrophilic surface: 136.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.