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PUBCHEM-ZINC03679044

 MMsINC code: MMs03040375
Type: Neutral
Formula: C19H17ClN2O3
SMILES:   Clc1cc(C2NC(Cc3c2[nH]c2c3cccc2)C(O)=O)c(OC)cc1
InChI:   InChI=1/C19H17ClN2O3/c1-25-16-7-6-10(20)8-13(16)18-17-12(9-15(22-18)19(23)24)11-4-2-3-5-14(11)21-17/h2-8,15,18,21-22H,9H2,1H3,(H,23,24)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3613 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: 0.196675  Sterimol/B1: 2.4568  Sterimol/B2: 4.69288  Sterimol/B3: 7.72745
  Sterimol/B4: 8.26495  Sterimol/L: 13.0387 
 
 Surface and Volume Properties
  Accessible surface: 586.919  Positive charged surface: 321.31  Negative charged surface: 260.2  Volume: 321.25
  Hydrophobic surface: 471.905  Hydrophilic surface: 115.014
 
 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.