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PUBCHEM-ZINC06176181

 MMsINC code: MMs03582286
Type: Neutral
Formula: C16H28N2O4
SMILES:   OCC1(NC(=O)CC(CC=C)C(=O)NCC(O)C)CCCC1
InChI:   InChI=1/C16H28N2O4/c1-3-6-13(15(22)17-10-12(2)20)9-14(21)18-16(11-19)7-4-5-8-16/h3,12-13,19-20H,1,4-11H2,2H3,(H,17,22)(H,18,21)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=51.5721 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: 0.0783355  Sterimol/B1: 3.11595  Sterimol/B2: 3.59281  Sterimol/B3: 4.11961
  Sterimol/B4: 7.61561  Sterimol/L: 16.8388 
 
 Surface and Volume Properties
  Accessible surface: 614.617  Positive charged surface: 447.307  Negative charged surface: 167.31  Volume: 317.625
  Hydrophobic surface: 403.07  Hydrophilic surface: 211.547
 
 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.