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PUBCHEM-ZINC05852714

 MMsINC code: MMs03417756
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(NCC)C(C(C)C)(CC(C)C)C
InChI:   InChI=1/C12H25NO/c1-7-13-11(14)12(6,10(4)5)8-9(2)3/h9-10H,7-8H2,1-6H3,(H,13,14)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -3.27909  SlogP: 2.8309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24242  Sterimol/B1: 3.36722  Sterimol/B2: 3.99926  Sterimol/B3: 4.53523
  Sterimol/B4: 5.68192  Sterimol/L: 12.1232 
 
 Surface and Volume Properties
  Accessible surface: 441.144  Positive charged surface: 316.624  Negative charged surface: 124.52  Volume: 230.875
  Hydrophobic surface: 315.133  Hydrophilic surface: 126.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.