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PUBCHEM-ZINC05861683

 MMsINC code: MMs03422169
Type: Neutral
Formula: C9H13O3P
SMILES:   P(OCC)(O)(=O)Cc1ccccc1
InChI:   InChI=1/C9H13O3P/c1-2-12-13(10,11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.174 g/mol  logS: -1.36131  SlogP: 1.6047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632974  Sterimol/B1: 2.99413  Sterimol/B2: 3.32167  Sterimol/B3: 3.52124
  Sterimol/B4: 3.75455  Sterimol/L: 13.941 
 
 Surface and Volume Properties
  Accessible surface: 412.179  Positive charged surface: 253.439  Negative charged surface: 158.74  Volume: 188.25
  Hydrophobic surface: 316.486  Hydrophilic surface: 95.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.