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PUBCHEM-ZINC05593202

 MMsINC code: MMs03317160
Type: Neutral
Formula: C6H13NO
SMILES:   O=C(NC)C(CC)C
InChI:   InChI=1/C6H13NO/c1-4-5(2)6(8)7-3/h5H,4H2,1-3H3,(H,7,8)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.6088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.68923  SlogP: 0.7785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939827  Sterimol/B1: 2.64073  Sterimol/B2: 2.9728  Sterimol/B3: 3.1516
  Sterimol/B4: 4.0042  Sterimol/L: 10.7491 
 
 Surface and Volume Properties
  Accessible surface: 315.678  Positive charged surface: 246.072  Negative charged surface: 69.6061  Volume: 130.875
  Hydrophobic surface: 228.383  Hydrophilic surface: 87.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.