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PUBCHEM-ZINC02034125

 MMsINC code: MMs02860461
Type: Neutral
Formula: C7H17N
SMILES:   NCC(CCCC)C
InChI:   InChI=1/C7H17N/c1-3-4-5-7(2)6-8/h7H,3-6,8H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.56597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -1.55831  SlogP: 1.7714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943824  Sterimol/B1: 2.5746  Sterimol/B2: 3.18649  Sterimol/B3: 3.37219
  Sterimol/B4: 3.40604  Sterimol/L: 11.9512 
 
 Surface and Volume Properties
  Accessible surface: 341.857  Positive charged surface: 278.279  Negative charged surface: 63.5782  Volume: 149.75
  Hydrophobic surface: 238.852  Hydrophilic surface: 103.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02860462
PUBCHEM-ZINC02034125