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PUBCHEM-ZINC04521392

 MMsINC code: MMs03127772
Type: Neutral
Formula: C11H14OP+
SMILES:   [P+]1(O)(CC(=CC1)C)c1ccccc1
InChI:   InChI=1/C11H14OP/c1-10-7-8-13(12,9-10)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3/q+1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.206 g/mol  logS: -1.52621  SlogP: 2.1967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956726  Sterimol/B1: 2.84129  Sterimol/B2: 3.26472  Sterimol/B3: 4.1343
  Sterimol/B4: 5.00591  Sterimol/L: 12.6381 
 
 Surface and Volume Properties
  Accessible surface: 406.84  Positive charged surface: 242.989  Negative charged surface: 163.852  Volume: 198
  Hydrophobic surface: 342.521  Hydrophilic surface: 64.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.