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PUBCHEM-ZINC06364594

 MMsINC code: MMs03688687
Type: Ionized
Formula: C6H14NO+
SMILES:   O=CC([NH3+])CC(C)C
InChI:   InChI=1/C6H13NO/c1-5(2)3-6(7)4-8/h4-6H,3,7H2,1-2H3/p+1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.184 g/mol  logS: -0.84948  SlogP: -0.1581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243397  Sterimol/B1: 2.23968  Sterimol/B2: 2.43451  Sterimol/B3: 3.90418
  Sterimol/B4: 4.19879  Sterimol/L: 10.0634 
 
 Surface and Volume Properties
  Accessible surface: 314.825  Positive charged surface: 243.879  Negative charged surface: 70.9456  Volume: 135
  Hydrophobic surface: 166.825  Hydrophilic surface: 148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03688686
PUBCHEM-ZINC06364594