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PUBCHEM-ZINC06176195

 MMsINC code: MMs03582297
Type: Neutral
Formula: C16H28N2O4
SMILES:   OCC1(NC(=O)C(CC=C)CC(=O)NC(CO)C)CCCC1
InChI:   InChI=1/C16H28N2O4/c1-3-6-13(9-14(21)17-12(2)10-19)15(22)18-16(11-20)7-4-5-8-16/h3,12-13,19-20H,1,4-11H2,2H3,(H,17,21)(H,18,22)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=53.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.41 g/mol  logS: -1.45718  SlogP: 0.4871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118137  Sterimol/B1: 2.53156  Sterimol/B2: 4.13931  Sterimol/B3: 4.14033
  Sterimol/B4: 9.75208  Sterimol/L: 14.9718 
 
 Surface and Volume Properties
  Accessible surface: 594.581  Positive charged surface: 449.709  Negative charged surface: 144.872  Volume: 318
  Hydrophobic surface: 397.627  Hydrophilic surface: 196.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.