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PUBCHEM-ZINC06321566

 MMsINC code: MMs03673420
Type: Neutral
Formula: C19H18Cl3NO2
SMILES:   Clc1cc(Cl)ccc1C(N1CCCCC1C(O)=O)c1cc(Cl)ccc1
InChI:   InChI=1/C19H18Cl3NO2/c20-13-5-3-4-12(10-13)18(15-8-7-14(21)11-16(15)22)23-9-2-1-6-17(23)19(24)25/h3-5,7-8,10-11,17-18H,1-2,6,9H2,(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)=101.604 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: 0.349767  Sterimol/B1: 3.07924  Sterimol/B2: 3.28408  Sterimol/B3: 6.00824
  Sterimol/B4: 9.14613  Sterimol/L: 13.2123 
 
 Surface and Volume Properties
  Accessible surface: 573.301  Positive charged surface: 267.794  Negative charged surface: 305.507  Volume: 340.5
  Hydrophobic surface: 515.688  Hydrophilic surface: 57.613
 
 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.