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PUBCHEM-ZINC06371579

 MMsINC code: MMs03689869
Type: Neutral
Formula: C9H13OP
SMILES:   P(=O)(CC)(C)c1ccccc1
InChI:   InChI=1/C9H13OP/c1-3-11(2,10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.176 g/mol  logS: -1.25333  SlogP: 1.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136989  Sterimol/B1: 2.70383  Sterimol/B2: 3.07905  Sterimol/B3: 4.168
  Sterimol/B4: 4.54305  Sterimol/L: 11.5039 
 
 Surface and Volume Properties
  Accessible surface: 370.308  Positive charged surface: 214.773  Negative charged surface: 155.535  Volume: 174.375
  Hydrophobic surface: 302.085  Hydrophilic surface: 68.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.