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APOLLO-ZINC02526202

 MMsINC code: MMs00052822
Type: Neutral
Formula: C12H18NO3P
SMILES:   P(OCC)(OCC)(=O)C\N=C\c1ccccc1
InChI:   InChI=1/C12H18NO3P/c1-3-15-17(14,16-4-2)11-13-10-12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3/b13-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.254 g/mol  logS: -1.86652  SlogP: 2.2589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843165  Sterimol/B1: 2.31411  Sterimol/B2: 3.47065  Sterimol/B3: 4.31594
  Sterimol/B4: 7.50353  Sterimol/L: 16.086 
 
 Surface and Volume Properties
  Accessible surface: 529.392  Positive charged surface: 355.387  Negative charged surface: 174.004  Volume: 253
  Hydrophobic surface: 431.205  Hydrophilic surface: 98.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.