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VITASM-ZINC04703523

 MMsINC code: MMs03958553
Type: Neutral
Formula: C17H21N2O8P
SMILES:   P(OCc1cnc(C)c(O)c1\C=N\c1cc(OC)c(OC)c(OC)c1)(O)(O)=O
InChI:   InChI=1/C17H21N2O8P/c1-10-16(20)13(11(7-18-10)9-27-28(21,22)23)8-19-12-5-14(24-2)17(26-4)15(6-12)25-3/h5-8,20H,9H2,1-4H3,(H2,21,22,23)/b19-8+

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Potential Energy
Epot(MMFF94)=38.1135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.335 g/mol  logS: -1.71266  SlogP: 1.67752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906081  Sterimol/B1: 2.12661  Sterimol/B2: 2.78461  Sterimol/B3: 5.34806
  Sterimol/B4: 10.3226  Sterimol/L: 16.9074 
 
 Surface and Volume Properties
  Accessible surface: 691.381  Positive charged surface: 517.407  Negative charged surface: 173.974  Volume: 356.75
  Hydrophobic surface: 464.642  Hydrophilic surface: 226.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 10  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


MMs03958554
VITASM-ZINC04703523