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ACROSORGANICS-ZINC01634312

 MMsINC code: MMs00010013
Type: Neutral
Formula: C8H19N
SMILES:   NC(CCCC(C)C)C
InChI:   InChI=1/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=4.30422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -2.19897  SlogP: 2.1599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761458  Sterimol/B1: 2.51393  Sterimol/B2: 2.6696  Sterimol/B3: 3.04406
  Sterimol/B4: 4.30355  Sterimol/L: 12.2371 
 
 Surface and Volume Properties
  Accessible surface: 367.411  Positive charged surface: 290.603  Negative charged surface: 76.8078  Volume: 164.25
  Hydrophobic surface: 254.268  Hydrophilic surface: 113.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00010014
ACROSORGANICS-ZINC01634312