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NCID-ZINC01599027

 MMsINC code: MMs02252436
Type: Neutral
Formula: C6H13NO
SMILES:   O=C(NCCC)CC
InChI:   InChI=1/C6H13NO/c1-3-5-7-6(8)4-2/h3-5H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.19711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.50122  SlogP: 0.9226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471252  Sterimol/B1: 2.37508  Sterimol/B2: 2.37564  Sterimol/B3: 2.90813
  Sterimol/B4: 2.97409  Sterimol/L: 12.1507 
 
 Surface and Volume Properties
  Accessible surface: 329.116  Positive charged surface: 246.879  Negative charged surface: 82.2376  Volume: 131.5
  Hydrophobic surface: 235.17  Hydrophilic surface: 93.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.