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NCID-ZINC01672247

 MMsINC code: MMs02308333
Type: Neutral
Formula: C8H19NO2
SMILES:   O(CCCC)CCOCCN
InChI:   InChI=1/C8H19NO2/c1-2-3-5-10-7-8-11-6-4-9/h2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.245 g/mol  logS: -0.61138  SlogP: 0.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616539  Sterimol/B1: 2.47678  Sterimol/B2: 2.95555  Sterimol/B3: 3.45115
  Sterimol/B4: 5.42291  Sterimol/L: 13.9731 
 
 Surface and Volume Properties
  Accessible surface: 437.647  Positive charged surface: 383.848  Negative charged surface: 53.7989  Volume: 184.25
  Hydrophobic surface: 341.23  Hydrophilic surface: 96.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02308334
NCID-ZINC01672247