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PUBCHEM-ZINC06030914

 MMsINC code: MMs03503427
Type: Ionized
Formula: C8H18N+
SMILES:   [NH3+]C1C(CCCC1C)C
InChI:   InChI=1/C8H17N/c1-6-4-3-5-7(2)8(6)9/h6-8H,3-5,9H2,1-2H3/p+1/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -1.13219  SlogP: 1.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286614  Sterimol/B1: 3.02463  Sterimol/B2: 3.43781  Sterimol/B3: 3.8375
  Sterimol/B4: 4.48391  Sterimol/L: 8.81548 
 
 Surface and Volume Properties
  Accessible surface: 325.187  Positive charged surface: 272.242  Negative charged surface: 52.9444  Volume: 156.125
  Hydrophobic surface: 238.686  Hydrophilic surface: 86.501
 
 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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Parent related molecule:


MMs03503426
PUBCHEM-ZINC06030914