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CHEMBRIDGE-ZINC00565378

 MMsINC code: MMs00632345
Type: Neutral
Formula: C17H13ClN2O2
SMILES:   Clc1cc2c(NC(=O)C2(O)c2c3c([nH]c2C)cccc3)cc1
InChI:   InChI=1/C17H13ClN2O2/c1-9-15(11-4-2-3-5-13(11)19-9)17(22)12-8-10(18)6-7-14(12)20-16(17)21/h2-8,19,22H,1H3,(H,20,21)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.756 g/mol  logS: -4.61231  SlogP: 3.62922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236258  Sterimol/B1: 2.10697  Sterimol/B2: 4.62433  Sterimol/B3: 4.70867
  Sterimol/B4: 8.49298  Sterimol/L: 11.7001 
 
 Surface and Volume Properties
  Accessible surface: 502.086  Positive charged surface: 253.796  Negative charged surface: 245.679  Volume: 275
  Hydrophobic surface: 378.171  Hydrophilic surface: 123.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.