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PUBCHEM-ZINC05550811

 MMsINC code: MMs03304607
Type: Neutral
Formula: C11H25NO
SMILES:   OCC(NC(CCCCC)C)(C)C
InChI:   InChI=1/C11H25NO/c1-5-6-7-8-10(2)12-11(3,4)9-13/h10,12-13H,5-9H2,1-4H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.327 g/mol  logS: -2.21121  SlogP: 2.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111979  Sterimol/B1: 3.16646  Sterimol/B2: 3.41019  Sterimol/B3: 3.99808
  Sterimol/B4: 5.2845  Sterimol/L: 12.7437 
 
 Surface and Volume Properties
  Accessible surface: 446.751  Positive charged surface: 345.724  Negative charged surface: 101.027  Volume: 225.25
  Hydrophobic surface: 315.697  Hydrophilic surface: 131.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03304608
PUBCHEM-ZINC05550811