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PUBCHEM-ZINC03679060

 MMsINC code: MMs03040391
Type: Neutral
Formula: C19H17ClN2O3
SMILES:   Clc1cc(ccc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C19H17ClN2O3/c1-25-16-7-6-10(8-13(16)20)17-18-12(9-15(22-17)19(23)24)11-4-2-3-5-14(11)21-18/h2-8,15,17,21-22H,9H2,1H3,(H,23,24)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.809 g/mol  logS: -4.30048  SlogP: 3.61367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917421  Sterimol/B1: 3.88044  Sterimol/B2: 5.0838  Sterimol/B3: 5.63344
  Sterimol/B4: 7.48346  Sterimol/L: 15.2804 
 
 Surface and Volume Properties
  Accessible surface: 586.522  Positive charged surface: 334.134  Negative charged surface: 246.843  Volume: 320.75
  Hydrophobic surface: 462.387  Hydrophilic surface: 124.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.