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PUBCHEM-ZINC02042088

 MMsINC code: MMs02863381
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2407 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: 0.0775999  Sterimol/B1: 2.57392  Sterimol/B2: 3.01854  Sterimol/B3: 3.12642
  Sterimol/B4: 3.46352  Sterimol/L: 12.1477 
 
 Surface and Volume Properties
  Accessible surface: 355.4  Positive charged surface: 289.24  Negative charged surface: 66.1599  Volume: 145.875
  Hydrophobic surface: 223.812  Hydrophilic surface: 131.588
 
 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


MMs02863382
PUBCHEM-ZINC02042088