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NCID-ZINC01556627

 MMsINC code: MMs02220036
Type: Neutral
Formula: C8H19NO2
SMILES:   OCCN(CC(C)C)CCO
InChI:   InChI=1/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.245 g/mol  logS: 0.1859  SlogP: -0.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255263  Sterimol/B1: 2.58371  Sterimol/B2: 3.46028  Sterimol/B3: 3.9404
  Sterimol/B4: 5.56497  Sterimol/L: 9.61885 
 
 Surface and Volume Properties
  Accessible surface: 371.71  Positive charged surface: 317.465  Negative charged surface: 54.2445  Volume: 175.625
  Hydrophobic surface: 251.636  Hydrophilic surface: 120.074
 
 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


MMs02220037
NCID-ZINC01556627