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PUBCHEM-ZINC06707724

 MMsINC code: MMs03844271
Type: Neutral
Formula: C13H18N2O4
SMILES:   O1C(CO)C(O)CC1Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C13H18N2O4/c1-8(17)14-9-2-4-10(5-3-9)15-13-6-11(18)12(7-16)19-13/h2-5,11-13,15-16,18H,6-7H2,1H3,(H,14,17)/t11-,12+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=74.7875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -1.35969  SlogP: 0.5251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821208  Sterimol/B1: 3.26137  Sterimol/B2: 3.46199  Sterimol/B3: 4.02727
  Sterimol/B4: 4.90599  Sterimol/L: 15.817 
 
 Surface and Volume Properties
  Accessible surface: 515.33  Positive charged surface: 347.937  Negative charged surface: 167.393  Volume: 250.375
  Hydrophobic surface: 338.151  Hydrophilic surface: 177.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.