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NCID-ZINC06009980

 MMsINC code: MMs02516695
Type: Neutral
Formula: C16H26NO9P
SMILES:   P(OC1C(O)C(O)C(O)C(O)C1O)(OC(C(NC)C)c1ccccc1)(O)=O
InChI:   InChI=1/C16H26NO9P/c1-8(17-2)15(9-6-4-3-5-7-9)25-27(23,24)26-16-13(21)11(19)10(18)12(20)14(16)22/h3-8,10-22H,1-2H3,(H,23,24)/t8-,10-,11-,12+,13-,14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.356 g/mol  logS: -0.51895  SlogP: -2.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836797  Sterimol/B1: 2.05554  Sterimol/B2: 4.54801  Sterimol/B3: 5.63689
  Sterimol/B4: 6.55512  Sterimol/L: 16.2728 
 
 Surface and Volume Properties
  Accessible surface: 633.271  Positive charged surface: 435.349  Negative charged surface: 197.922  Volume: 351.75
  Hydrophobic surface: 356.853  Hydrophilic surface: 276.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.