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NCID-ZINC01599879

 MMsINC code: MMs02253090
Type: Neutral
Formula: C11H23NO
SMILES:   O=C(NC(C)C)C(C(C)C)C(C)C
InChI:   InChI=1/C11H23NO/c1-7(2)10(8(3)4)11(13)12-9(5)6/h7-10H,1-6H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -2.88931  SlogP: 2.4392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149274  Sterimol/B1: 2.52317  Sterimol/B2: 2.562  Sterimol/B3: 4.11473
  Sterimol/B4: 6.90072  Sterimol/L: 11.8868 
 
 Surface and Volume Properties
  Accessible surface: 421.11  Positive charged surface: 294.165  Negative charged surface: 126.945  Volume: 217
  Hydrophobic surface: 286.833  Hydrophilic surface: 134.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.