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NCID-ZINC01662322

 MMsINC code: MMs02299118
Type: Neutral
Formula: C5H11NO
SMILES:   O=C(NC)CCC
InChI:   InChI=1/C5H11NO/c1-3-4-5(7)6-2/h3-4H2,1-2H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.99377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -0.48746  SlogP: 0.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058127  Sterimol/B1: 2.37476  Sterimol/B2: 2.37585  Sterimol/B3: 2.69011
  Sterimol/B4: 3.27833  Sterimol/L: 10.7998 
 
 Surface and Volume Properties
  Accessible surface: 299.691  Positive charged surface: 244.336  Negative charged surface: 55.3548  Volume: 114.75
  Hydrophobic surface: 220.135  Hydrophilic surface: 79.556
 
 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.