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NCID-ZINC01624843

 MMsINC code: MMs02271784
Type: Neutral
Formula: C13H15FO
SMILES:   Fc1cc(ccc1)\C=C\C(=O)C(C)(C)C
InChI:   InChI=1/C13H15FO/c1-13(2,3)12(15)8-7-10-5-4-6-11(14)9-10/h4-9H,1-3H3/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.26 g/mol  logS: -3.10326  SlogP: 3.4541  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0635773  Sterimol/B1: 3.03616  Sterimol/B2: 3.62397  Sterimol/B3: 3.62435
  Sterimol/B4: 5.12491  Sterimol/L: 13.5813 
 
 Surface and Volume Properties
  Accessible surface: 433.004  Positive charged surface: 231.213  Negative charged surface: 201.79  Volume: 214.25
  Hydrophobic surface: 353.486  Hydrophilic surface: 79.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.