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NCID-ZINC01639901

 MMsINC code: MMs02282035
Type: Neutral
Formula: C6H11NO
SMILES:   OCCN(CC#C)C
InChI:   InChI=1/C6H11NO/c1-3-4-7(2)5-6-8/h1,8H,4-6H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.16 g/mol  logS: -0.20454  SlogP: -0.456292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191245  Sterimol/B1: 2.13232  Sterimol/B2: 2.65286  Sterimol/B3: 3.576
  Sterimol/B4: 5.05673  Sterimol/L: 10.0526 
 
 Surface and Volume Properties
  Accessible surface: 316.531  Positive charged surface: 226.433  Negative charged surface: 90.0978  Volume: 131
  Hydrophobic surface: 241.082  Hydrophilic surface: 75.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02282036
NCID-ZINC01639901