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AURORAFEINCHEMIE-ZINC02524529

 MMsINC code: MMs00453750
Type: Neutral
Formula: C12H17OP
SMILES:   P(=O)(\C=C\c1ccccc1)(CC)CC
InChI:   InChI=1/C12H17OP/c1-3-14(13,4-2)11-10-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.241 g/mol  logS: -1.79715  SlogP: 2.99  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618071  Sterimol/B1: 2.46802  Sterimol/B2: 2.97973  Sterimol/B3: 3.7489
  Sterimol/B4: 6.44884  Sterimol/L: 13.7309 
 
 Surface and Volume Properties
  Accessible surface: 451.946  Positive charged surface: 263.286  Negative charged surface: 188.659  Volume: 222.125
  Hydrophobic surface: 373.532  Hydrophilic surface: 78.414
 
 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.