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PUBCHEM-ZINC05591199

 MMsINC code: MMs03315826
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(N(CCC)CCC)C(CC)(C)C
InChI:   InChI=1/C12H25NO/c1-6-9-13(10-7-2)11(14)12(4,5)8-3/h6-10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -1.84297  SlogP: 3.0712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147928  Sterimol/B1: 2.43076  Sterimol/B2: 3.1938  Sterimol/B3: 3.43287
  Sterimol/B4: 7.69324  Sterimol/L: 12.4412 
 
 Surface and Volume Properties
  Accessible surface: 441.462  Positive charged surface: 316.846  Negative charged surface: 124.616  Volume: 232
  Hydrophobic surface: 329.995  Hydrophilic surface: 111.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.