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ACROSORGANICS-ZINC01648190

 MMsINC code: MMs00010182
Type: Neutral
Formula: C8H19N
SMILES:   N(C(CC)C)C(CC)C
InChI:   InChI=1/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.92553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -1.06986  SlogP: 2.173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205084  Sterimol/B1: 2.12451  Sterimol/B2: 3.10907  Sterimol/B3: 3.6477
  Sterimol/B4: 5.02137  Sterimol/L: 10.3914 
 
 Surface and Volume Properties
  Accessible surface: 352.87  Positive charged surface: 260.891  Negative charged surface: 91.9793  Volume: 166.625
  Hydrophobic surface: 266.999  Hydrophilic surface: 85.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00010183
ACROSORGANICS-ZINC01648190