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PUBCHEM-ZINC05807691

 MMsINC code: MMs03393845
Type: Neutral
Formula: C7H17NO2
SMILES:   OCCCN(CCO)CC
InChI:   InChI=1/C7H17NO2/c1-2-8(5-7-10)4-3-6-9/h9-10H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.218 g/mol  logS: 0.38767  SlogP: -0.317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140588  Sterimol/B1: 2.439  Sterimol/B2: 2.81615  Sterimol/B3: 3.23761
  Sterimol/B4: 6.01212  Sterimol/L: 11.7151 
 
 Surface and Volume Properties
  Accessible surface: 363.644  Positive charged surface: 300.409  Negative charged surface: 63.2352  Volume: 161.125
  Hydrophobic surface: 238.54  Hydrophilic surface: 125.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03393846
PUBCHEM-ZINC05807691