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PUBCHEM-ZINC03751175

 MMsINC code: MMs03070114
Type: Neutral
Formula: C19H18Cl3NO2
SMILES:   Clc1cc(Cl)ccc1C(N1CCCCC1C(O)=O)c1ccccc1Cl
InChI:   InChI=1/C19H18Cl3NO2/c20-12-8-9-14(16(22)11-12)18(13-5-1-2-6-15(13)21)23-10-4-3-7-17(23)19(24)25/h1-2,5-6,8-9,11,17-18H,3-4,7,10H2,(H,24,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.717 g/mol  logS: -5.97709  SlogP: 5.7708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348118  Sterimol/B1: 2.42072  Sterimol/B2: 3.86416  Sterimol/B3: 6.44216
  Sterimol/B4: 7.43392  Sterimol/L: 13.3831 
 
 Surface and Volume Properties
  Accessible surface: 564.087  Positive charged surface: 257.363  Negative charged surface: 306.724  Volume: 339.25
  Hydrophobic surface: 496.778  Hydrophilic surface: 67.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.