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MAYBRIDGE-ZINC04389256

 MMsINC code: MMs02173466
Type: Neutral
Formula: C14H17ClF3NO2
SMILES:   Clc1ccc(cc1)C1(O)CCN(CC1)CC(O)C(F)(F)F
InChI:   InChI=1/C14H17ClF3NO2/c15-11-3-1-10(2-4-11)13(21)5-7-19(8-6-13)9-12(20)14(16,17)18/h1-4,12,20-21H,5-9H2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.742 g/mol  logS: -3.22091  SlogP: 3.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923863  Sterimol/B1: 2.54481  Sterimol/B2: 3.26347  Sterimol/B3: 3.65202
  Sterimol/B4: 5.11488  Sterimol/L: 16.4235 
 
 Surface and Volume Properties
  Accessible surface: 511.95  Positive charged surface: 250.126  Negative charged surface: 261.824  Volume: 270.375
  Hydrophobic surface: 343.051  Hydrophilic surface: 168.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02173467
MAYBRIDGE-ZINC04389256