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CHEMDIV-ZINC03907690

 MMsINC code: MMs00919753
Type: Neutral
Formula: C17H13ClN2O3
SMILES:   Clc1ccc(cc1)-c1onc(c1)C(=O)Nc1cc(ccc1O)C
InChI:   InChI=1/C17H13ClN2O3/c1-10-2-7-15(21)13(8-10)19-17(22)14-9-16(23-20-14)11-3-5-12(18)6-4-11/h2-9,21H,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.755 g/mol  logS: -5.39558  SlogP: 4.26132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127584  Sterimol/B1: 2.17905  Sterimol/B2: 2.519  Sterimol/B3: 2.95028
  Sterimol/B4: 7.07241  Sterimol/L: 18.9489 
 
 Surface and Volume Properties
  Accessible surface: 564.143  Positive charged surface: 279.025  Negative charged surface: 285.118  Volume: 291.625
  Hydrophobic surface: 445.598  Hydrophilic surface: 118.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.