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PUBCHEM-ZINC05554620

 MMsINC code: MMs03305534
Type: Neutral
Formula: C11H25N
SMILES:   NCCC(CCCC)(CCC)C
InChI:   InChI=1/C11H25N/c1-4-6-8-11(3,7-5-2)9-10-12/h4-10,12H2,1-3H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.328 g/mol  logS: -3.93264  SlogP: 3.3318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150731  Sterimol/B1: 3.13596  Sterimol/B2: 3.23562  Sterimol/B3: 4.02878
  Sterimol/B4: 5.55579  Sterimol/L: 13.1681 
 
 Surface and Volume Properties
  Accessible surface: 425.611  Positive charged surface: 328.071  Negative charged surface: 97.5396  Volume: 214.5
  Hydrophobic surface: 297.74  Hydrophilic surface: 127.871
 
 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


MMs03305535
PUBCHEM-ZINC05554620