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PUBCHEM-ZINC03874571

 MMsINC code: MMs03082458
Type: Neutral
Formula: C16H28N2O4
SMILES:   O(C(CC)CC)C1C=C(CC(N)C1NC(=O)C)C(OCC)=O
InChI:   InChI=1/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=58.1426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.41 g/mol  logS: -1.94398  SlogP: 1.2854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089099  Sterimol/B1: 2.3196  Sterimol/B2: 5.48315  Sterimol/B3: 5.72167
  Sterimol/B4: 5.90716  Sterimol/L: 15.4685 
 
 Surface and Volume Properties
  Accessible surface: 573.802  Positive charged surface: 422.49  Negative charged surface: 151.312  Volume: 318.125
  Hydrophobic surface: 391.072  Hydrophilic surface: 182.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03082459
PUBCHEM-ZINC03874571