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PUBCHEM-ZINC05114396

 MMsINC code: MMs03202505
Type: Tautomer
Formula: C15H22O4
SMILES:   OC1C(CC=C(C)C)C(=O)\C(=C(/O)\CC(C)C)\C1=O
InChI:   InChI=1/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,14,16,18H,6-7H2,1-4H3/b12-11-/t10-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -3.05093  SlogP: 2.3298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0855373  Sterimol/B1: 2.30181  Sterimol/B2: 3.22831  Sterimol/B3: 3.45607
  Sterimol/B4: 7.91248  Sterimol/L: 13.4882 
 
 Surface and Volume Properties
  Accessible surface: 496.506  Positive charged surface: 333.086  Negative charged surface: 163.42  Volume: 268.75
  Hydrophobic surface: 329.22  Hydrophilic surface: 167.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03202501
PUBCHEM-ZINC05114396