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PUBCHEM-ZINC03097972

MMsINC code: MMs02993248

Type: Neutral
Formula: C10H13O2P
SMILES:   P1(=O)(CCOCC1)c1ccccc1
InChI:   InChI=1/C10H13O2P/c11-13(8-6-12-7-9-13)10-4-2-1-3-5-10/h1-5H,6-9H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=20.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.186 g/mol  logS: -1.2176  SlogP: 0.635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126374  Sterimol/B1: 3.06885  Sterimol/B2: 3.32582  Sterimol/B3: 3.8332
  Sterimol/B4: 3.97034  Sterimol/L: 11.3838 
 
 Surface and Volume Properties
  Accessible surface: 388.581  Positive charged surface: 250.784  Negative charged surface: 137.796  Volume: 189.125
  Hydrophobic surface: 350.698  Hydrophilic surface: 37.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.