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PUBCHEM-ZINC05610217

 MMsINC code: MMs03323445
Type: Neutral
Formula: C10H14N2O4
SMILES:   OC(=O)C(n1cc(nc1CC)C)CC(O)=O
InChI:   InChI=1/C10H14N2O4/c1-3-8-11-6(2)5-12(8)7(10(15)16)4-9(13)14/h5,7H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=12.3423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -0.26416  SlogP: 0.94979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212344  Sterimol/B1: 2.51932  Sterimol/B2: 3.62373  Sterimol/B3: 3.86149
  Sterimol/B4: 7.3991  Sterimol/L: 12.3062 
 
 Surface and Volume Properties
  Accessible surface: 433.143  Positive charged surface: 290.027  Negative charged surface: 143.116  Volume: 207.625
  Hydrophobic surface: 232.663  Hydrophilic surface: 200.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03323446
PUBCHEM-ZINC05610217