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PUBCHEM-ZINC02012019

 MMsINC code: MMs02849781
Type: Neutral
Formula: C7H17N
SMILES:   NC(CCCC)CC
InChI:   InChI=1/C7H17N/c1-3-5-6-7(8)4-2/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)=-1.69601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -1.3703  SlogP: 1.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883305  Sterimol/B1: 2.6961  Sterimol/B2: 3.11266  Sterimol/B3: 3.31539
  Sterimol/B4: 3.33874  Sterimol/L: 12.2319 
 
 Surface and Volume Properties
  Accessible surface: 345.267  Positive charged surface: 271.087  Negative charged surface: 74.1797  Volume: 147.625
  Hydrophobic surface: 254.404  Hydrophilic surface: 90.863
 
 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


MMs02849782
PUBCHEM-ZINC02012019