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PUBCHEM-ZINC06120066

 MMsINC code: MMs03548575
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(N(C(CC)C)C(CC)C)C(C)C
InChI:   InChI=1/C12H25NO/c1-7-10(5)13(11(6)8-2)12(14)9(3)4/h9-11H,7-8H2,1-6H3/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -1.7804  SlogP: 3.068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299478  Sterimol/B1: 2.16264  Sterimol/B2: 3.3069  Sterimol/B3: 4.41548
  Sterimol/B4: 7.46106  Sterimol/L: 10.3797 
 
 Surface and Volume Properties
  Accessible surface: 410.132  Positive charged surface: 283.841  Negative charged surface: 126.291  Volume: 229.25
  Hydrophobic surface: 295.615  Hydrophilic surface: 114.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.