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CHEMDIV-ZINC03908266

 MMsINC code: MMs00920075
Type: Neutral
Formula: C18H13ClN2O4
SMILES:   Clc1cc(ccc1)-c1onc(c1)C(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C18H13ClN2O4/c1-24-18(23)13-7-2-3-8-14(13)20-17(22)15-10-16(25-21-15)11-5-4-6-12(19)9-11/h2-10H,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.765 g/mol  logS: -5.66534  SlogP: 4.0339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175788  Sterimol/B1: 1.969  Sterimol/B2: 2.96035  Sterimol/B3: 3.33304
  Sterimol/B4: 8.90506  Sterimol/L: 17.4594 
 
 Surface and Volume Properties
  Accessible surface: 602.097  Positive charged surface: 312.489  Negative charged surface: 289.608  Volume: 313.125
  Hydrophobic surface: 505.9  Hydrophilic surface: 96.197
 
 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.