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PUBCHEM-ZINC02572124

 MMsINC code: MMs02903074
Type: Neutral
Formula: C7H17N
SMILES:   N(C(C(C)C)C)CC
InChI:   InChI=1/C7H17N/c1-5-8-7(4)6(2)3/h6-8H,5H2,1-4H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.36698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -0.74265  SlogP: 1.6404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115594  Sterimol/B1: 2.79774  Sterimol/B2: 3.0826  Sterimol/B3: 3.51054
  Sterimol/B4: 4.3373  Sterimol/L: 10.8163 
 
 Surface and Volume Properties
  Accessible surface: 336.635  Positive charged surface: 248.535  Negative charged surface: 88.0999  Volume: 148.75
  Hydrophobic surface: 244.502  Hydrophilic surface: 92.133
 
 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


MMs02903075
PUBCHEM-ZINC02572124