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NCID-ZINC05493265

 MMsINC code: MMs02466700
Type: Neutral
Formula: C17H18N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=O)N=C1CC(=O)c1ccccc1
InChI:   InChI=1/C17H18N2O6/c20-9-12-15(23)16(24)17(25-12)19-7-6-14(22)18-13(19)8-11(21)10-4-2-1-3-5-10/h1-7,12,15-17,20,23-24H,8-9H2/t12-,15+,16+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=131.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.339 g/mol  logS: -2.10637  SlogP: -0.5472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665717  Sterimol/B1: 2.99693  Sterimol/B2: 3.57437  Sterimol/B3: 4.33877
  Sterimol/B4: 8.54689  Sterimol/L: 16.2854 
 
 Surface and Volume Properties
  Accessible surface: 567.228  Positive charged surface: 351.636  Negative charged surface: 215.592  Volume: 307.5
  Hydrophobic surface: 345.571  Hydrophilic surface: 221.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: no related molecules available.