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CHEMBLOCK-ZINC02522357

 MMsINC code: MMs00532793
Type: Ionized
Formula: C13H26NO2+
SMILES:   O=C(CC(C)C)C[NH+](C(C)(C)C)CC(=O)C
InChI:   InChI=1/C13H25NO2/c1-10(2)7-12(16)9-14(8-11(3)15)13(4,5)6/h10H,7-9H2,1-6H3/p+1

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Potential Energy
Epot(MMFF94)=45.0528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.356 g/mol  logS: -2.3553  SlogP: 0.874  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126368  Sterimol/B1: 2.89936  Sterimol/B2: 4.32247  Sterimol/B3: 4.95868
  Sterimol/B4: 6.09444  Sterimol/L: 12.7876 
 
 Surface and Volume Properties
  Accessible surface: 488.463  Positive charged surface: 353.83  Negative charged surface: 134.633  Volume: 261.5
  Hydrophobic surface: 368.524  Hydrophilic surface: 119.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00532792
CHEMBLOCK-ZINC02522357