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PUBCHEM-ZINC06521249

 MMsINC code: MMs03779652
Type: Neutral
Formula: C17H19N2O7P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)(OCc1ccccc1)(O)=O
InChI:   InChI=1/C17H19N2O7P/c1-12-9-19(17(21)18-16(12)20)15-8-7-14(26-15)11-25-27(22,23)24-10-13-5-3-2-4-6-13/h2-9,14-15H,10-11H2,1H3,(H,22,23)(H,18,20,21)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=-3.06498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.32 g/mol  logS: -2.70016  SlogP: 1.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724718  Sterimol/B1: 3.21214  Sterimol/B2: 3.74287  Sterimol/B3: 4.72394
  Sterimol/B4: 7.38747  Sterimol/L: 17.472 
 
 Surface and Volume Properties
  Accessible surface: 616.346  Positive charged surface: 346.718  Negative charged surface: 269.628  Volume: 336.875
  Hydrophobic surface: 413.341  Hydrophilic surface: 203.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03779653
PUBCHEM-ZINC06521249