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PUBCHEM-ZINC06525013

 MMsINC code: MMs03783041
Type: Neutral
Formula: C14H10ClF3N2O2
SMILES:   Clc1ccc2NC(=O)NC(c2c1O)(C#CC1CC1)C(F)(F)F
InChI:   InChI=1/C14H10ClF3N2O2/c15-8-3-4-9-10(11(8)21)13(14(16,17)18,20-12(22)19-9)6-5-7-1-2-7/h3-4,7,21H,1-2H2,(H2,19,20,22)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.693 g/mol  logS: -5.18337  SlogP: 4.08311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186825  Sterimol/B1: 2.58117  Sterimol/B2: 5.20666  Sterimol/B3: 5.65872
  Sterimol/B4: 5.98409  Sterimol/L: 12.564 
 
 Surface and Volume Properties
  Accessible surface: 497.643  Positive charged surface: 229.03  Negative charged surface: 268.613  Volume: 259.5
  Hydrophobic surface: 269.976  Hydrophilic surface: 227.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.