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NCID-ZINC05493274

 MMsINC code: MMs02466711
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)=128.113 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: 0.0288459  Sterimol/B1: 3.01944  Sterimol/B2: 3.88161  Sterimol/B3: 4.38111
  Sterimol/B4: 4.7868  Sterimol/L: 17.6875 
 
 Surface and Volume Properties
  Accessible surface: 565.533  Positive charged surface: 353.292  Negative charged surface: 212.241  Volume: 305.75
  Hydrophobic surface: 348.361  Hydrophilic surface: 217.172
 
 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.