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PUBCHEM-ZINC02963287

 MMsINC code: MMs02968114
Type: Tautomer
Formula: C13H22O3
SMILES:   O(C(/C(/O)=C(/C(=O)C(C)C)\CC=C)(C)C)C
InChI:   InChI=1/C13H22O3/c1-7-8-10(11(14)9(2)3)12(15)13(4,5)16-6/h7,9,15H,1,8H2,2-6H3/b12-10+

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Potential Energy
Epot(MMFF94)=116.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.316 g/mol  logS: -2.32439  SlogP: 3.0247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179157  Sterimol/B1: 2.29784  Sterimol/B2: 2.50528  Sterimol/B3: 4.40977
  Sterimol/B4: 6.63373  Sterimol/L: 12.2656 
 
 Surface and Volume Properties
  Accessible surface: 452.784  Positive charged surface: 323.689  Negative charged surface: 129.094  Volume: 244
  Hydrophobic surface: 305.388  Hydrophilic surface: 147.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02968110
PUBCHEM-ZINC02963287