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PUBCHEM-ZINC02034124

 MMsINC code: MMs02860459
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.78275 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: 0.0806533  Sterimol/B1: 2.69118  Sterimol/B2: 3.06419  Sterimol/B3: 3.29481
  Sterimol/B4: 3.52252  Sterimol/L: 11.9306 
 
 Surface and Volume Properties
  Accessible surface: 340.783  Positive charged surface: 272.815  Negative charged surface: 67.9688  Volume: 148.25
  Hydrophobic surface: 240.745  Hydrophilic surface: 100.038
 
 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


MMs02860460
PUBCHEM-ZINC02034124