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ACROSORGANICS-ZINC01486612

 MMsINC code: MMs00008787
Type: Neutral
Formula: C7H15N
SMILES:   N(C)C1CCCCC1
InChI:   InChI=1/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.2264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -0.82862  SlogP: 1.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152994  Sterimol/B1: 2.77622  Sterimol/B2: 3.19368  Sterimol/B3: 3.60586
  Sterimol/B4: 3.97939  Sterimol/L: 10.1587 
 
 Surface and Volume Properties
  Accessible surface: 310.562  Positive charged surface: 268.945  Negative charged surface: 41.6174  Volume: 136.5
  Hydrophobic surface: 286.6  Hydrophilic surface: 23.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00008788
ACROSORGANICS-ZINC01486612