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NCID-ZINC04963898

 MMsINC code: MMs02420546
Type: Neutral
Formula: C15H24NO4P
SMILES:   P(OCC)(OCC)(O\N=C(\CCCC)/c1ccccc1)=O
InChI:   InChI=1/C15H24NO4P/c1-4-7-13-15(14-11-9-8-10-12-14)16-20-21(17,18-5-2)19-6-3/h8-12H,4-7,13H2,1-3H3/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.334 g/mol  logS: -3.94409  SlogP: 3.7084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891471  Sterimol/B1: 2.38834  Sterimol/B2: 3.97504  Sterimol/B3: 4.1439
  Sterimol/B4: 9.69366  Sterimol/L: 15.116 
 
 Surface and Volume Properties
  Accessible surface: 623.326  Positive charged surface: 407.029  Negative charged surface: 216.297  Volume: 310.25
  Hydrophobic surface: 493.214  Hydrophilic surface: 130.112
 
 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.