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PUBCHEM-ZINC05933721

 MMsINC code: MMs03451617
Type: Neutral
Formula: C16H18N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C16H18N2O6/c19-9-11-13(21)14(22)15(24-11)17-7-6-12(20)18(16(17)23)8-10-4-2-1-3-5-10/h1-7,11,13-15,19,21-22H,8-9H2/t11-,13-,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=65.5362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.328 g/mol  logS: -1.53356  SlogP: -0.3301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808672  Sterimol/B1: 2.53729  Sterimol/B2: 3.00552  Sterimol/B3: 4.56306
  Sterimol/B4: 6.39049  Sterimol/L: 15.4124 
 
 Surface and Volume Properties
  Accessible surface: 553.809  Positive charged surface: 351.435  Negative charged surface: 202.375  Volume: 299
  Hydrophobic surface: 342.05  Hydrophilic surface: 211.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.