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CHEMDIV-ZINC03907864

 MMsINC code: MMs00919892
Type: Neutral
Formula: C17H13ClN2O4
SMILES:   Clc1cc(NC(=O)c2noc(c2)-c2ccc(OC)cc2)c(O)cc1
InChI:   InChI=1/C17H13ClN2O4/c1-23-12-5-2-10(3-6-12)16-9-14(20-24-16)17(22)19-13-8-11(18)4-7-15(13)21/h2-9,21H,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.754 g/mol  logS: -4.97204  SlogP: 3.9615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110354  Sterimol/B1: 2.48217  Sterimol/B2: 3.14941  Sterimol/B3: 4.29124
  Sterimol/B4: 5.29331  Sterimol/L: 19.5527 
 
 Surface and Volume Properties
  Accessible surface: 584.699  Positive charged surface: 312.035  Negative charged surface: 272.663  Volume: 300
  Hydrophobic surface: 454.701  Hydrophilic surface: 129.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.