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NCID-ZINC01688679

 MMsINC code: MMs02321297
Type: Tautomer
Formula: C12H18O4
SMILES:   O1C(C)\C(=C(/O)\CCCCC)\C(=O)CC1=O
InChI:   InChI=1/C12H18O4/c1-3-4-5-6-9(13)12-8(2)16-11(15)7-10(12)14/h8,13H,3-7H2,1-2H3/b12-9-/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=39.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -2.63231  SlogP: 2.2833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120394  Sterimol/B1: 3.25514  Sterimol/B2: 3.52224  Sterimol/B3: 4.00021
  Sterimol/B4: 4.99886  Sterimol/L: 13.7637 
 
 Surface and Volume Properties
  Accessible surface: 450.409  Positive charged surface: 291.39  Negative charged surface: 159.019  Volume: 222.75
  Hydrophobic surface: 274.011  Hydrophilic surface: 176.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02321296
NCID-ZINC01688679