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PUBCHEM-ZINC06048974

 MMsINC code: MMs03514073
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+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.432 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: 0.443525  Sterimol/B1: 2.2285  Sterimol/B2: 3.38498  Sterimol/B3: 4.62445
  Sterimol/B4: 7.43587  Sterimol/L: 10.6236 
 
 Surface and Volume Properties
  Accessible surface: 410.35  Positive charged surface: 287.71  Negative charged surface: 122.64  Volume: 228.375
  Hydrophobic surface: 295.805  Hydrophilic surface: 114.545
 
 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.