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PUBCHEM-ZINC06381087

 MMsINC code: MMs03695310
Type: Neutral
Formula: C7H17N
SMILES:   NC(CCC)(CC)C
InChI:   InChI=1/C7H17N/c1-4-6-7(3,8)5-2/h4-6,8H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -1.18229  SlogP: 1.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182874  Sterimol/B1: 3.04723  Sterimol/B2: 3.05222  Sterimol/B3: 3.68969
  Sterimol/B4: 3.79241  Sterimol/L: 10.8609 
 
 Surface and Volume Properties
  Accessible surface: 325.199  Positive charged surface: 244.251  Negative charged surface: 80.948  Volume: 144.875
  Hydrophobic surface: 223.835  Hydrophilic surface: 101.364
 
 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


MMs03695311
PUBCHEM-ZINC06381087