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PUBCHEM-ZINC00971563

 MMsINC code: MMs02746702
Type: Neutral
Formula: C19H15Cl2F3N2O2
SMILES:   Clc1cc(Cl)ccc1C(O)Cn1ccnc1C(O)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C19H15Cl2F3N2O2/c20-13-5-6-14(15(21)9-13)16(27)10-26-8-7-25-18(26)17(28)11-1-3-12(4-2-11)19(22,23)24/h1-9,16-17,27-28H,10H2/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=93.5225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.241 g/mol  logS: -5.34434  SlogP: 5.7929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101474  Sterimol/B1: 3.67508  Sterimol/B2: 4.1403  Sterimol/B3: 4.3659
  Sterimol/B4: 7.33619  Sterimol/L: 16.9794 
 
 Surface and Volume Properties
  Accessible surface: 615.512  Positive charged surface: 233.121  Negative charged surface: 382.391  Volume: 349.5
  Hydrophobic surface: 425.547  Hydrophilic surface: 189.965
 
 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.