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PUBCHEM-ZINC06040463

 MMsINC code: MMs03508739
Type: Neutral
Formula: C16H22N2O3
SMILES:   O(C(=O)c1ccc(cc1)\C=N\NC(=O)CCCCCC)C
InChI:   InChI=1/C16H22N2O3/c1-3-4-5-6-7-15(19)18-17-12-13-8-10-14(11-9-13)16(20)21-2/h8-12H,3-7H2,1-2H3,(H,18,19)/b17-12+

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Potential Energy
Epot(MMFF94)=64.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -4.42199  SlogP: 2.8937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00735527  Sterimol/B1: 2.37523  Sterimol/B2: 2.37659  Sterimol/B3: 3.34668
  Sterimol/B4: 5.94918  Sterimol/L: 22.0262 
 
 Surface and Volume Properties
  Accessible surface: 614.004  Positive charged surface: 444.808  Negative charged surface: 169.196  Volume: 298.375
  Hydrophobic surface: 467.062  Hydrophilic surface: 146.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.