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PUBCHEM-ZINC05141481

 MMsINC code: MMs03213120
Type: Neutral
Formula: C13H22NO3P
SMILES:   P(Oc1ccc(N)cc1)(OC(C(C)(C)C)C)(=O)C
InChI:   InChI=1/C13H22NO3P/c1-10(13(2,3)4)16-18(5,15)17-12-8-6-11(14)7-9-12/h6-10H,14H2,1-5H3/t10-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.297 g/mol  logS: -2.29407  SlogP: 2.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120088  Sterimol/B1: 2.10878  Sterimol/B2: 2.49769  Sterimol/B3: 4.75975
  Sterimol/B4: 7.05284  Sterimol/L: 13.7303 
 
 Surface and Volume Properties
  Accessible surface: 491.725  Positive charged surface: 315.605  Negative charged surface: 176.12  Volume: 272.5
  Hydrophobic surface: 316.53  Hydrophilic surface: 175.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.