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CHEMBLOCK-ZINC01076043

 MMsINC code: MMs00514317
Type: Neutral
Formula: C11H21NO
SMILES:   O=C1CCN(C(C)(C)C)C(C)C1C
InChI:   InChI=1/C11H21NO/c1-8-9(2)12(11(3,4)5)7-6-10(8)13/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.24307  SlogP: 2.0843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296574  Sterimol/B1: 2.36929  Sterimol/B2: 3.21707  Sterimol/B3: 4.42395
  Sterimol/B4: 5.46946  Sterimol/L: 10.0751 
 
 Surface and Volume Properties
  Accessible surface: 373.028  Positive charged surface: 249.841  Negative charged surface: 123.188  Volume: 200.25
  Hydrophobic surface: 252.61  Hydrophilic surface: 120.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00514318
CHEMBLOCK-ZINC01076043