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NCID-ZINC05700149

MMsINC code: MMs02486598

Type: Neutral
Formula: C18H21N3O8
SMILES:   O1C(CO)C(O)C(O)C(NC(OCc2ccccc2)=O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C18H21N3O8/c22-8-11-14(24)15(25)13(16(29-11)21-7-6-12(23)19-17(21)26)20-18(27)28-9-10-4-2-1-3-5-10/h1-7,11,13-16,22,24-25H,8-9H2,(H,20,27)(H,19,23,26)/t11-,13-,14+,15+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=48.7038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.379 g/mol  logS: -1.88894  SlogP: -0.9477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764897  Sterimol/B1: 3.53152  Sterimol/B2: 4.28938  Sterimol/B3: 4.31621
  Sterimol/B4: 7.54856  Sterimol/L: 18.2595 
 
 Surface and Volume Properties
  Accessible surface: 653.822  Positive charged surface: 404.401  Negative charged surface: 249.421  Volume: 346
  Hydrophobic surface: 357.244  Hydrophilic surface: 296.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.