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PUBCHEM-ZINC05160116

 MMsINC code: MMs03215862
Type: Neutral
Formula: C9H14NO4P
SMILES:   P(Oc1cc(C)c(N)cc1)(OC)(OC)=O
InChI:   InChI=1/C9H14NO4P/c1-7-6-8(4-5-9(7)10)14-15(11,12-2)13-3/h4-6H,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.188 g/mol  logS: -1.44937  SlogP: 1.28672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397714  Sterimol/B1: 2.38871  Sterimol/B2: 2.62238  Sterimol/B3: 3.07891
  Sterimol/B4: 6.09412  Sterimol/L: 12.9469 
 
 Surface and Volume Properties
  Accessible surface: 433.637  Positive charged surface: 301.502  Negative charged surface: 132.136  Volume: 208.25
  Hydrophobic surface: 324.301  Hydrophilic surface: 109.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.