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PUBCHEM-ZINC05859429

 MMsINC code: MMs03421464
Type: Neutral
Formula: C17H20NO3P
SMILES:   P(OCC)(OCC)(=O)C1(N)c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C17H20NO3P/c1-3-20-22(19,21-4-2)17(18)15-11-7-5-9-13(15)14-10-6-8-12-16(14)17/h5-12H,3-4,18H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.325 g/mol  logS: -4.3298  SlogP: 3.3342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114726  Sterimol/B1: 3.29273  Sterimol/B2: 3.80861  Sterimol/B3: 3.84961
  Sterimol/B4: 8.65925  Sterimol/L: 12.4127 
 
 Surface and Volume Properties
  Accessible surface: 548.353  Positive charged surface: 338.251  Negative charged surface: 203.247  Volume: 304.625
  Hydrophobic surface: 435.715  Hydrophilic surface: 112.638
 
 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.