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ACROSORGANICS-ZINC01707936

 MMsINC code: MMs00011501
Type: Neutral
Formula: C8H19N
SMILES:   NC(CCCCCC)C
InChI:   InChI=1/C8H19N/c1-3-4-5-6-7-8(2)9/h8H,3-7,9H2,1-2H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.82839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -2.19897  SlogP: 2.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526413  Sterimol/B1: 2.70646  Sterimol/B2: 2.88019  Sterimol/B3: 3.12806
  Sterimol/B4: 3.33378  Sterimol/L: 13.4847 
 
 Surface and Volume Properties
  Accessible surface: 378.253  Positive charged surface: 303.93  Negative charged surface: 74.3236  Volume: 165.25
  Hydrophobic surface: 282.642  Hydrophilic surface: 95.611
 
 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


MMs00011502
ACROSORGANICS-ZINC01707936