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PUBCHEM-ZINC05841500

 MMsINC code: MMs03411025
Type: Neutral
Formula: C7H17N
SMILES:   NC(C(CCC)C)C
InChI:   InChI=1/C7H17N/c1-4-5-6(2)7(3)8/h6-7H,4-5,8H2,1-3H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.32182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -1.3703  SlogP: 1.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124295  Sterimol/B1: 2.86393  Sterimol/B2: 3.06376  Sterimol/B3: 3.11172
  Sterimol/B4: 4.4968  Sterimol/L: 10.6839 
 
 Surface and Volume Properties
  Accessible surface: 330.84  Positive charged surface: 252.596  Negative charged surface: 78.2443  Volume: 146.75
  Hydrophobic surface: 215.826  Hydrophilic surface: 115.014
 
 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


MMs03411026
PUBCHEM-ZINC05841500