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NCID-ZINC01716671

 MMsINC code: MMs02342246
Type: Neutral
Formula: C6H15NO
SMILES:   OC(N)CC(CC)C
InChI:   InChI=1/C6H15NO/c1-3-5(2)4-6(7)8/h5-6,8H,3-4,7H2,1-2H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.35442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -1.03473  SlogP: 0.6997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150682  Sterimol/B1: 2.85119  Sterimol/B2: 3.0966  Sterimol/B3: 3.46484
  Sterimol/B4: 3.74546  Sterimol/L: 10.647 
 
 Surface and Volume Properties
  Accessible surface: 324.393  Positive charged surface: 244.62  Negative charged surface: 79.7729  Volume: 136.75
  Hydrophobic surface: 176.065  Hydrophilic surface: 148.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.