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CHEMDIV-ZINC03908054

 MMsINC code: MMs00919947
Type: Neutral
Formula: C17H13ClN2O4
SMILES:   Clc1cc(NC(=O)c2noc(c2)-c2ccccc2OC)c(O)cc1
InChI:   InChI=1/C17H13ClN2O4/c1-23-15-5-3-2-4-11(15)16-9-13(20-24-16)17(22)19-12-8-10(18)6-7-14(12)21/h2-9,21H,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.333 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: 0.0157159  Sterimol/B1: 2.43739  Sterimol/B2: 2.46886  Sterimol/B3: 3.59846
  Sterimol/B4: 7.61345  Sterimol/L: 17.7278 
 
 Surface and Volume Properties
  Accessible surface: 585.294  Positive charged surface: 318.114  Negative charged surface: 267.18  Volume: 300
  Hydrophobic surface: 463.472  Hydrophilic surface: 121.822
 
 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.