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NCID-ZINC05493276

 MMsINC code: MMs02466713
Type: Neutral
Formula: C17H18N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)CC(=O)c1ccccc1
InChI:   InChI=1/C17H18N2O6/c20-9-13-14(22)15(23)16(25-13)19-7-6-11(18-17(19)24)8-12(21)10-4-2-1-3-5-10/h1-7,13-16,20,22-23H,8-9H2/t13-,14+,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=136.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.339 g/mol  logS: -2.10637  SlogP: 0.0887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320955  Sterimol/B1: 2.97652  Sterimol/B2: 3.92613  Sterimol/B3: 4.2149
  Sterimol/B4: 4.5046  Sterimol/L: 17.7016 
 
 Surface and Volume Properties
  Accessible surface: 572.225  Positive charged surface: 360.862  Negative charged surface: 211.363  Volume: 303.25
  Hydrophobic surface: 358.603  Hydrophilic surface: 213.622
 
 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.