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PUBCHEM-ZINC05930819

 MMsINC code: MMs03449426
Type: Ionized
Formula: C14H17N2O7P-2
SMILES:   P(OCC1OC(n2c3cc(C)c(cc3nc2)C)C(O)C1O)(=O)([O-])[O-]
InChI:   InChI=1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=56.9281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.271 g/mol  logS: -2.14164  SlogP: -1.85706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079536  Sterimol/B1: 4.01943  Sterimol/B2: 4.06737  Sterimol/B3: 4.4173
  Sterimol/B4: 4.78926  Sterimol/L: 16.9781 
 
 Surface and Volume Properties
  Accessible surface: 565.091  Positive charged surface: 295.112  Negative charged surface: 269.979  Volume: 295.125
  Hydrophobic surface: 318.324  Hydrophilic surface: 246.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03449425
PUBCHEM-ZINC05930819