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NCID-ZINC01584714

 MMsINC code: MMs02241293
Type: Neutral
Formula: C17H8ClNO3
SMILES:   Clc1ccc(cc1)-c1noc2c1C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C17H8ClNO3/c18-10-7-5-9(6-8-10)14-13-15(20)11-3-1-2-4-12(11)16(21)17(13)22-19-14/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.708 g/mol  logS: -5.81374  SlogP: 3.7704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175083  Sterimol/B1: 2.38175  Sterimol/B2: 2.43546  Sterimol/B3: 3.04023
  Sterimol/B4: 6.55124  Sterimol/L: 15.8923 
 
 Surface and Volume Properties
  Accessible surface: 491.339  Positive charged surface: 201.158  Negative charged surface: 290.181  Volume: 262.125
  Hydrophobic surface: 397.813  Hydrophilic surface: 93.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.