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PUBCHEM-ZINC05749452

 MMsINC code: MMs03369957
Type: Neutral
Formula: C10H10Cl2F3NO
SMILES:   Clc1cc(Cl)ccc1CNCC(O)C(F)(F)F
InChI:   InChI=1/C10H10Cl2F3NO/c11-7-2-1-6(8(12)3-7)4-16-5-9(17)10(13,14)15/h1-3,9,16-17H,4-5H2/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.096 g/mol  logS: -3.47441  SlogP: 3.6925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681261  Sterimol/B1: 2.71253  Sterimol/B2: 2.72077  Sterimol/B3: 3.74427
  Sterimol/B4: 5.51781  Sterimol/L: 14.7631 
 
 Surface and Volume Properties
  Accessible surface: 455.548  Positive charged surface: 170.236  Negative charged surface: 285.312  Volume: 221.125
  Hydrophobic surface: 296.072  Hydrophilic surface: 159.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03369958
PUBCHEM-ZINC05749452