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NCID-ZINC05372130

 MMsINC code: MMs02456312
Type: Neutral
Formula: C13H18N2O6
SMILES:   O1C(CNC(=O)Nc2ccccc2)C(O)C(O)C(O)C1O
InChI:   InChI=1/C13H18N2O6/c16-9-8(21-12(19)11(18)10(9)17)6-14-13(20)15-7-4-2-1-3-5-7/h1-5,8-12,16-19H,6H2,(H2,14,15,20)/t8-,9+,10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=71.4036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.295 g/mol  logS: -0.79024  SlogP: -1.392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376614  Sterimol/B1: 3.07289  Sterimol/B2: 3.51409  Sterimol/B3: 3.56463
  Sterimol/B4: 4.08463  Sterimol/L: 16.8868 
 
 Surface and Volume Properties
  Accessible surface: 523.347  Positive charged surface: 365.556  Negative charged surface: 157.791  Volume: 263.875
  Hydrophobic surface: 293.361  Hydrophilic surface: 229.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.