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PUBCHEM-ZINC04202977

 MMsINC code: MMs03099262
Type: Neutral
Formula: C17H36N2O2
SMILES:   O(C(C)(C)C)C(=O)NCCCCCCCCCCCCN
InChI:   InChI=1/C17H36N2O2/c1-17(2,3)21-16(20)19-15-13-11-9-7-5-4-6-8-10-12-14-18/h4-15,18H2,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=4.11149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.487 g/mol  logS: -4.41132  SlogP: 4.3708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148674  Sterimol/B1: 2.33247  Sterimol/B2: 2.39747  Sterimol/B3: 4.00556
  Sterimol/B4: 4.90754  Sterimol/L: 25.4592 
 
 Surface and Volume Properties
  Accessible surface: 691.109  Positive charged surface: 560.591  Negative charged surface: 130.518  Volume: 346
  Hydrophobic surface: 519.998  Hydrophilic surface: 171.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03099263
PUBCHEM-ZINC04202977