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AURORAFEINCHEMIE-ZINC06780137

 MMsINC code: MMs00481812
Type: Neutral
Formula: C8H18N+
SMILES:   [NH3+]C1CCCCC1CC
InChI:   InChI=1/C8H17N/c1-2-7-5-3-4-6-8(7)9/h7-8H,2-6,9H2,1H3/p+1/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.14167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -1.44564  SlogP: 1.1971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218206  Sterimol/B1: 3.18186  Sterimol/B2: 3.26508  Sterimol/B3: 3.54428
  Sterimol/B4: 4.26291  Sterimol/L: 10.2587 
 
 Surface and Volume Properties
  Accessible surface: 334.318  Positive charged surface: 284.971  Negative charged surface: 49.3473  Volume: 157.125
  Hydrophobic surface: 262.996  Hydrophilic surface: 71.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00481813
AURORAFEINCHEMIE-ZINC06780137