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NCID-ZINC01695049

 MMsINC code: MMs02326099
Type: Neutral
Formula: C6H15NO2
SMILES:   OC(CC)CNCCO
InChI:   InChI=1/C6H15NO2/c1-2-6(9)5-7-3-4-8/h6-9H,2-5H2,1H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.191 g/mol  logS: 0.51862  SlogP: -0.6608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908272  Sterimol/B1: 2.47835  Sterimol/B2: 2.48269  Sterimol/B3: 3.42162
  Sterimol/B4: 3.61083  Sterimol/L: 12.1246 
 
 Surface and Volume Properties
  Accessible surface: 355.767  Positive charged surface: 291.04  Negative charged surface: 64.7262  Volume: 147.125
  Hydrophobic surface: 228.731  Hydrophilic surface: 127.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02326100
NCID-ZINC01695049