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NCID-ZINC01697008

 MMsINC code: MMs02327686
Type: Neutral
Formula: C12H18O5
SMILES:   OC(=O)CCC(C(C)=C)(C(=O)C)CCC(O)=O
InChI:   InChI=1/C12H18O5/c1-8(2)12(9(3)13,6-4-10(14)15)7-5-11(16)17/h1,4-7H2,2-3H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=65.1566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.271 g/mol  logS: -0.85943  SlogP: 1.8675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196362  Sterimol/B1: 2.583  Sterimol/B2: 3.11632  Sterimol/B3: 4.6336
  Sterimol/B4: 6.31249  Sterimol/L: 13.9966 
 
 Surface and Volume Properties
  Accessible surface: 441.353  Positive charged surface: 252.505  Negative charged surface: 188.847  Volume: 228
  Hydrophobic surface: 200.679  Hydrophilic surface: 240.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs02327687
NCID-ZINC01697008