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PUBCHEM-ZINC05747628

 MMsINC code: MMs03369405
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(NC1CC(CCC1)C)CC(C)C
InChI:   InChI=1/C12H23NO/c1-9(2)7-12(14)13-11-6-4-5-10(3)8-11/h9-11H,4-8H2,1-3H3,(H,13,14)/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.98904  SlogP: 2.7274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126535  Sterimol/B1: 2.436  Sterimol/B2: 3.49543  Sterimol/B3: 3.69028
  Sterimol/B4: 5.67483  Sterimol/L: 13.475 
 
 Surface and Volume Properties
  Accessible surface: 442.067  Positive charged surface: 340.416  Negative charged surface: 101.651  Volume: 224
  Hydrophobic surface: 358.695  Hydrophilic surface: 83.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.