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APOLLO-ZINC02555691

 MMsINC code: MMs00053163
Type: Neutral
Formula: C10H10ClF3N2O2
SMILES:   Clc1cc(cnc1NCCCC(O)=O)C(F)(F)F
InChI:   InChI=1/C10H10ClF3N2O2/c11-7-4-6(10(12,13)14)5-16-9(7)15-3-1-2-8(17)18/h4-5H,1-3H2,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=28.3878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.649 g/mol  logS: -2.10483  SlogP: 3.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018449  Sterimol/B1: 2.3745  Sterimol/B2: 2.81536  Sterimol/B3: 4.07643
  Sterimol/B4: 4.82458  Sterimol/L: 15.8008 
 
 Surface and Volume Properties
  Accessible surface: 469.119  Positive charged surface: 225.432  Negative charged surface: 243.687  Volume: 216.625
  Hydrophobic surface: 238.758  Hydrophilic surface: 230.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00053164
APOLLO-ZINC02555691