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PUBCHEM-ZINC06031610

 MMsINC code: MMs03504195
Type: Neutral
Formula: C11H13OP
SMILES:   P1(=O)(CC(C=C1)C)c1ccccc1
InChI:   InChI=1/C11H13OP/c1-10-7-8-13(12,9-10)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/t10-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.198 g/mol  logS: -1.43122  SlogP: 1.7682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115395  Sterimol/B1: 2.79496  Sterimol/B2: 3.5916  Sterimol/B3: 4.01319
  Sterimol/B4: 4.31886  Sterimol/L: 12.6589 
 
 Surface and Volume Properties
  Accessible surface: 397.603  Positive charged surface: 224.481  Negative charged surface: 173.121  Volume: 194.125
  Hydrophobic surface: 323.28  Hydrophilic surface: 74.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.