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PUBCHEM-ZINC05305401

 MMsINC code: MMs03235769
Type: Ionized
Formula: C14H24NO+
SMILES:   O=C(\C=C\C=1C(CCCC=1C)(C)C)CC[NH3+]
InChI:   InChI=1/C14H23NO/c1-11-5-4-9-14(2,3)13(11)7-6-12(16)8-10-15/h6-7H,4-5,8-10,15H2,1-3H3/p+1/b7-6+

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Potential Energy
Epot(MMFF94)=26.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.352 g/mol  logS: -3.42287  SlogP: 2.2703  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0946445  Sterimol/B1: 2.13378  Sterimol/B2: 2.90836  Sterimol/B3: 4.28363
  Sterimol/B4: 7.07284  Sterimol/L: 14.6976 
 
 Surface and Volume Properties
  Accessible surface: 490.657  Positive charged surface: 393.947  Negative charged surface: 96.7098  Volume: 254.125
  Hydrophobic surface: 345.615  Hydrophilic surface: 145.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03235768
PUBCHEM-ZINC05305401