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PUBCHEM-ZINC03873271

 MMsINC code: MMs03081822
Type: Neutral
Formula: C13H17N2O7P
SMILES:   P(OCC1OC(n2c3c(nc2)cc(cc3)C)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11+,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=22.4262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.26 g/mol  logS: -1.52468  SlogP: -0.90148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534859  Sterimol/B1: 3.41102  Sterimol/B2: 3.56248  Sterimol/B3: 3.87856
  Sterimol/B4: 6.23035  Sterimol/L: 16.3827 
 
 Surface and Volume Properties
  Accessible surface: 552.835  Positive charged surface: 331.963  Negative charged surface: 220.872  Volume: 280.75
  Hydrophobic surface: 282.004  Hydrophilic surface: 270.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03081823
PUBCHEM-ZINC03873271