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NCID-ZINC04536602

 MMsINC code: MMs02390402
Type: Neutral
Formula: C13H18N2O4
SMILES:   OC(C(NCc1ccccc1)C#N)C(O)C(O)CO
InChI:   InChI=1/C13H18N2O4/c14-6-10(12(18)13(19)11(17)8-16)15-7-9-4-2-1-3-5-9/h1-5,10-13,15-19H,7-8H2/t10-,11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=91.1359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -0.69259  SlogP: -0.990216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1064  Sterimol/B1: 2.95235  Sterimol/B2: 3.0898  Sterimol/B3: 3.85383
  Sterimol/B4: 7.99239  Sterimol/L: 14.052 
 
 Surface and Volume Properties
  Accessible surface: 501.764  Positive charged surface: 311.16  Negative charged surface: 190.604  Volume: 257.875
  Hydrophobic surface: 280.014  Hydrophilic surface: 221.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.