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PUBCHEM-ZINC04582587

 MMsINC code: MMs03137476
Type: Neutral
Formula: C12H24O2
SMILES:   O(C(=O)C)CCC(CCCC(C)C)C
InChI:   InChI=1/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -4.14159  SlogP: 3.402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035462  Sterimol/B1: 2.39481  Sterimol/B2: 2.79762  Sterimol/B3: 3.14608
  Sterimol/B4: 4.75549  Sterimol/L: 16.8333 
 
 Surface and Volume Properties
  Accessible surface: 488.123  Positive charged surface: 352.823  Negative charged surface: 135.3  Volume: 234.125
  Hydrophobic surface: 379.59  Hydrophilic surface: 108.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.