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PUBCHEM-ZINC00240660

 MMsINC code: MMs02644637
Type: Tautomer
Formula: C17H14ClNO2
SMILES:   Clc1cc(N\C=C/2\CCc3c(cccc3)C\2=O)c(O)cc1
InChI:   InChI=1/C17H14ClNO2/c18-13-7-8-16(20)15(9-13)19-10-12-6-5-11-3-1-2-4-14(11)17(12)21/h1-4,7-10,19-20H,5-6H2/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.757 g/mol  logS: -4.31433  SlogP: 4.17047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0136643  Sterimol/B1: 2.82145  Sterimol/B2: 3.07797  Sterimol/B3: 4.08493
  Sterimol/B4: 5.38202  Sterimol/L: 16.401 
 
 Surface and Volume Properties
  Accessible surface: 530.236  Positive charged surface: 260.083  Negative charged surface: 270.153  Volume: 273.25
  Hydrophobic surface: 443.373  Hydrophilic surface: 86.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02644636
PUBCHEM-ZINC00240660