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PUBCHEM-ZINC05714162

 MMsINC code: MMs03356163
Type: Neutral
Formula: C11H11F3NOP
SMILES:   P1(=O)(Nc2cc(ccc2)C(F)(F)F)CC=CC1
InChI:   InChI=1/C11H11F3NOP/c12-11(13,14)9-4-3-5-10(8-9)15-17(16)6-1-2-7-17/h1-5,8H,6-7H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.183 g/mol  logS: -2.33462  SlogP: 3.2065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912212  Sterimol/B1: 2.55748  Sterimol/B2: 3.57686  Sterimol/B3: 4.05663
  Sterimol/B4: 5.3832  Sterimol/L: 13.0622 
 
 Surface and Volume Properties
  Accessible surface: 433.459  Positive charged surface: 191.192  Negative charged surface: 242.267  Volume: 214.625
  Hydrophobic surface: 248.634  Hydrophilic surface: 184.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.