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NCID-ZINC01677567

 MMsINC code: MMs02312557
Type: Neutral
Formula: C5H13NO
SMILES:   ONCCC(C)C
InChI:   InChI=1/C5H13NO/c1-5(2)3-4-6-7/h5-7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: -0.64471  SlogP: 1.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118043  Sterimol/B1: 2.4748  Sterimol/B2: 2.81397  Sterimol/B3: 2.94785
  Sterimol/B4: 4.34962  Sterimol/L: 10.6529 
 
 Surface and Volume Properties
  Accessible surface: 303.809  Positive charged surface: 226.351  Negative charged surface: 77.4581  Volume: 120.625
  Hydrophobic surface: 173.736  Hydrophilic surface: 130.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.