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PUBCHEM-ZINC06762232

 MMsINC code: MMs03855595
Type: Ionized
Formula: C7H16NO+
SMILES:   O=CC([NH3+])CCC(C)C
InChI:   InChI=1/C7H15NO/c1-6(2)3-4-7(8)5-9/h5-7H,3-4,8H2,1-2H3/p+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: -1.3647  SlogP: 0.232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.091287  Sterimol/B1: 2.27103  Sterimol/B2: 2.92754  Sterimol/B3: 2.98789
  Sterimol/B4: 4.9209  Sterimol/L: 11.2589 
 
 Surface and Volume Properties
  Accessible surface: 349.397  Positive charged surface: 274.945  Negative charged surface: 74.452  Volume: 155.375
  Hydrophobic surface: 195.347  Hydrophilic surface: 154.05
 
 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:


MMs03855594
PUBCHEM-ZINC06762232