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NCID-ZINC01719917

 MMsINC code: MMs02344942
Type: Neutral
Formula: C17H20NO4P
SMILES:   P(OCC)(OCC)(ON=C(c1ccccc1)c1ccccc1)=O
InChI:   InChI=1/C17H20NO4P/c1-3-20-23(19,21-4-2)22-18-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.324 g/mol  logS: -4.47242  SlogP: 3.5665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112623  Sterimol/B1: 2.21148  Sterimol/B2: 2.57384  Sterimol/B3: 5.9975
  Sterimol/B4: 9.86049  Sterimol/L: 15.8187 
 
 Surface and Volume Properties
  Accessible surface: 612.338  Positive charged surface: 363.57  Negative charged surface: 248.768  Volume: 319
  Hydrophobic surface: 512.925  Hydrophilic surface: 99.413
 
 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.