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ACROSORGANICS-ZINC01690079

 MMsINC code: MMs00011038
Type: Neutral
Formula: C8H19NO2
SMILES:   OCCN(CCCC)CCO
InChI:   InChI=1/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.245 g/mol  logS: -0.12755  SlogP: 0.0731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146194  Sterimol/B1: 2.8603  Sterimol/B2: 3.65881  Sterimol/B3: 4.02167
  Sterimol/B4: 5.39181  Sterimol/L: 11.1071 
 
 Surface and Volume Properties
  Accessible surface: 398.689  Positive charged surface: 343.736  Negative charged surface: 54.9528  Volume: 179.75
  Hydrophobic surface: 287.075  Hydrophilic surface: 111.614
 
 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


MMs00011039
ACROSORGANICS-ZINC01690079