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PUBCHEM-ZINC05554638

 MMsINC code: MMs03305545
Type: Neutral
Formula: C12H27N
SMILES:   NCCC(CCCC)(CCC)CC
InChI:   InChI=1/C12H27N/c1-4-7-9-12(6-3,8-5-2)10-11-13/h4-11,13H2,1-3H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.355 g/mol  logS: -4.44786  SlogP: 3.7219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145915  Sterimol/B1: 3.06062  Sterimol/B2: 3.25812  Sterimol/B3: 4.96907
  Sterimol/B4: 5.65157  Sterimol/L: 13.478 
 
 Surface and Volume Properties
  Accessible surface: 446.66  Positive charged surface: 338.088  Negative charged surface: 108.572  Volume: 231.875
  Hydrophobic surface: 314.698  Hydrophilic surface: 131.962
 
 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


MMs03305546
PUBCHEM-ZINC05554638