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PUBCHEM-ZINC05382582

 MMsINC code: MMs03253084
Type: Neutral
Formula: C16H28N2O2
SMILES:   O(C(=O)C1NCCCC1)CC1C2N(CCC1)CCCC2
InChI:   InChI=1/C16H28N2O2/c19-16(14-7-1-3-9-17-14)20-12-13-6-5-11-18-10-4-2-8-15(13)18/h13-15,17H,1-12H2/t13-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=35.7103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.412 g/mol  logS: -1.80055  SlogP: 1.9362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396183  Sterimol/B1: 3.05321  Sterimol/B2: 3.08052  Sterimol/B3: 3.9476
  Sterimol/B4: 5.85832  Sterimol/L: 16.5944 
 
 Surface and Volume Properties
  Accessible surface: 540.09  Positive charged surface: 446.508  Negative charged surface: 93.5818  Volume: 292.125
  Hydrophobic surface: 483.608  Hydrophilic surface: 56.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03253085
PUBCHEM-ZINC05382582