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IBS-ZINC01840703

 MMsINC code: MMs01778726
Type: Neutral
Formula: C17H22N2O7
SMILES:   O1C(COC(=O)C(N)Cc2c3c([nH]c2)cccc3)C(O)C(O)C(O)C1O
InChI:   InChI=1/C17H22N2O7/c18-10(5-8-6-19-11-4-2-1-3-9(8)11)16(23)25-7-12-13(20)14(21)15(22)17(24)26-12/h1-4,6,10,12-15,17,19-22,24H,5,7,18H2/t10-,12+,13+,14-,15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.37 g/mol  logS: -1.17139  SlogP: -1.61923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371703  Sterimol/B1: 3.13332  Sterimol/B2: 3.14994  Sterimol/B3: 3.78607
  Sterimol/B4: 5.58104  Sterimol/L: 19.0503 
 
 Surface and Volume Properties
  Accessible surface: 622.254  Positive charged surface: 423.16  Negative charged surface: 194.945  Volume: 323.875
  Hydrophobic surface: 324.18  Hydrophilic surface: 298.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.