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CHEMDIV-ZINC02503326

 MMsINC code: MMs00883009
Type: Neutral
Formula: C19H17ClN2O4
SMILES:   ClC=1CC2C(CC=1)C(=O)N(C(Cc1[nH]c3c(c1)cccc3)C(O)=O)C2=O
InChI:   InChI=1/C19H17ClN2O4/c20-11-5-6-13-14(8-11)18(24)22(17(13)23)16(19(25)26)9-12-7-10-3-1-2-4-15(10)21-12/h1-5,7,13-14,16,21H,6,8-9H2,(H,25,26)/t13-,14+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.808 g/mol  logS: -3.22359  SlogP: 2.79017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105469  Sterimol/B1: 2.92733  Sterimol/B2: 3.50917  Sterimol/B3: 4.1416
  Sterimol/B4: 8.4153  Sterimol/L: 16.0222 
 
 Surface and Volume Properties
  Accessible surface: 568.883  Positive charged surface: 293.711  Negative charged surface: 271.275  Volume: 324.5
  Hydrophobic surface: 404.397  Hydrophilic surface: 164.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00883010
CHEMDIV-ZINC02503326