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PUBCHEM-ZINC05591106

 MMsINC code: MMs03315759
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(NCC(C)C)C(CCCC)CC
InChI:   InChI=1/C12H25NO/c1-5-7-8-11(6-2)12(14)13-9-10(3)4/h10-11H,5-9H2,1-4H3,(H,13,14)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -2.96564  SlogP: 2.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053178  Sterimol/B1: 2.30262  Sterimol/B2: 2.70207  Sterimol/B3: 3.24811
  Sterimol/B4: 8.16354  Sterimol/L: 14.3904 
 
 Surface and Volume Properties
  Accessible surface: 483.324  Positive charged surface: 366.501  Negative charged surface: 116.823  Volume: 238
  Hydrophobic surface: 371.06  Hydrophilic surface: 112.264
 
 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.