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PUBCHEM-ZINC03621880

 MMsINC code: MMs03024488
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(N(CC)CC)C(CCC)CCC
InChI:   InChI=1/C12H25NO/c1-5-9-11(10-6-2)12(14)13(7-3)8-4/h11H,5-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -2.78332  SlogP: 3.0712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225843  Sterimol/B1: 2.37143  Sterimol/B2: 2.96062  Sterimol/B3: 4.70373
  Sterimol/B4: 7.59496  Sterimol/L: 12.5606 
 
 Surface and Volume Properties
  Accessible surface: 450.661  Positive charged surface: 327.552  Negative charged surface: 123.109  Volume: 235.375
  Hydrophobic surface: 339.883  Hydrophilic surface: 110.778
 
 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.