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IBS-ZINC00523221

 MMsINC code: MMs01745680
Type: Neutral
Formula: C19H26NO3P
SMILES:   P(OCC(C)C)(=O)(C(O)c1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H26NO3P/c1-15(2)14-23-24(22,19(21)16-8-6-5-7-9-16)18-12-10-17(11-13-18)20(3)4/h5-13,15,19,21H,14H2,1-4H3/t19-,24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -3.28493  SlogP: 3.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948439  Sterimol/B1: 2.58611  Sterimol/B2: 3.1931  Sterimol/B3: 4.79323
  Sterimol/B4: 8.49706  Sterimol/L: 16.5567 
 
 Surface and Volume Properties
  Accessible surface: 624.82  Positive charged surface: 424.077  Negative charged surface: 200.743  Volume: 347.75
  Hydrophobic surface: 536.358  Hydrophilic surface: 88.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.