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PUBCHEM-ZINC02034419

 MMsINC code: MMs02860603
Type: Neutral
Formula: C14H18N2O3
SMILES:   O(CCNC(=O)\C=C\c1ccccc1)C(=O)NCC
InChI:   InChI=1/C14H18N2O3/c1-2-15-14(18)19-11-10-16-13(17)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,15,18)(H,16,17)/b9-8+

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Potential Energy
Epot(MMFF94)=14.5623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -2.61343  SlogP: 1.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277485  Sterimol/B1: 2.22259  Sterimol/B2: 2.53139  Sterimol/B3: 3.83836
  Sterimol/B4: 7.5062  Sterimol/L: 17.821 
 
 Surface and Volume Properties
  Accessible surface: 553.987  Positive charged surface: 359.951  Negative charged surface: 194.036  Volume: 261.375
  Hydrophobic surface: 418.494  Hydrophilic surface: 135.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.