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PUBCHEM-ZINC05260491

MMsINC code: MMs03228678

Type: Neutral
Formula: C20H28N2O13
SMILES:   O1C(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(NC(=O)C)C1Oc1ccc([N+](=O
)[O-])cc1
InChI:   InChI=1/C20H28N2O13/c1-8(25)21-13-18(35-20-17(29)16(28)14(26)11(6-23)34-20)15(27)12(7-24)33-19(13)32-10-4-2-9(3-5-10)22(30)31/h2-5,11-20,23-24,26-29H,6-7H2,1H3,(H,21,25)/t11-,12-,13+,14+,15+,16+,17+,18+,19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=181.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.445 g/mol  logS: -1.67724  SlogP: -3.2585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200571  Sterimol/B1: 2.11137  Sterimol/B2: 3.57213  Sterimol/B3: 6.31823
  Sterimol/B4: 10.8776  Sterimol/L: 17.9616 
 
 Surface and Volume Properties
  Accessible surface: 751.276  Positive charged surface: 494.124  Negative charged surface: 257.152  Volume: 418.125
  Hydrophobic surface: 395.446  Hydrophilic surface: 355.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.