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PUBCHEM-ZINC02034389

 MMsINC code: MMs02860595
Type: Neutral
Formula: C13H17NO3
SMILES:   OCC(NC(=O)\C=C\c1ccccc1)(CO)C
InChI:   InChI=1/C13H17NO3/c1-13(9-15,10-16)14-12(17)8-7-11-5-3-2-4-6-11/h2-8,15-16H,9-10H2,1H3,(H,14,17)/b8-7+

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Potential Energy
Epot(MMFF94)=63.1408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -1.95896  SlogP: 0.5593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633553  Sterimol/B1: 2.33691  Sterimol/B2: 3.01441  Sterimol/B3: 4.79642
  Sterimol/B4: 5.81519  Sterimol/L: 15.5883 
 
 Surface and Volume Properties
  Accessible surface: 480.439  Positive charged surface: 310.4  Negative charged surface: 170.039  Volume: 236.25
  Hydrophobic surface: 343.196  Hydrophilic surface: 137.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.