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ENAMINE-ZINC03620101

MMsINC code: MMs01525875

Type: Neutral
Formula: C17H15ClN2O6
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(OCC(=O)NCc1ccccc1OC)=O
InChI:   InChI=1/C17H15ClN2O6/c1-25-15-5-3-2-4-11(15)9-19-16(21)10-26-17(22)13-7-6-12(18)8-14(13)20(23)24/h2-8H,9-10H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.8049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.768 g/mol  logS: -5.28198  SlogP: 2.9964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346765  Sterimol/B1: 2.26783  Sterimol/B2: 2.45711  Sterimol/B3: 4.60752
  Sterimol/B4: 7.10408  Sterimol/L: 19.7096 
 
 Surface and Volume Properties
  Accessible surface: 634.628  Positive charged surface: 332.723  Negative charged surface: 301.905  Volume: 322.875
  Hydrophobic surface: 482.03  Hydrophilic surface: 152.598
 
 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.