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CHEMSTAR-ZINC05534520

 MMsINC code: MMs01120168
Type: Neutral
Formula: C16H16N2O5
SMILES:   O1C(=O)C(/C(=N\NC(=O)C(O)c2ccccc2)/C)=C(O)C=C1C
InChI:   InChI=1/C16H16N2O5/c1-9-8-12(19)13(16(22)23-9)10(2)17-18-15(21)14(20)11-6-4-3-5-7-11/h3-8,14,19-20H,1-2H3,(H,18,21)/b17-10+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=108.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.313 g/mol  logS: -3.51931  SlogP: 1.5803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100356  Sterimol/B1: 3.07853  Sterimol/B2: 4.40517  Sterimol/B3: 4.54238
  Sterimol/B4: 4.94528  Sterimol/L: 15.9947 
 
 Surface and Volume Properties
  Accessible surface: 563.469  Positive charged surface: 307.966  Negative charged surface: 255.503  Volume: 289
  Hydrophobic surface: 374.106  Hydrophilic surface: 189.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.