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NCID-ZINC01670446

 MMsINC code: MMs02306477
Type: Neutral
Formula: C12H18O4
SMILES:   OC(=O)C(CCC(CC=C)C(O)=O)CC=C
InChI:   InChI=1/C12H18O4/c1-3-5-9(11(13)14)7-8-10(6-4-2)12(15)16/h3-4,9-10H,1-2,5-8H2,(H,13,14)(H,15,16)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=30.3739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -1.50882  SlogP: 2.3204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110349  Sterimol/B1: 2.28846  Sterimol/B2: 3.42926  Sterimol/B3: 3.82422
  Sterimol/B4: 5.16211  Sterimol/L: 15.1574 
 
 Surface and Volume Properties
  Accessible surface: 466.488  Positive charged surface: 290.954  Negative charged surface: 175.533  Volume: 228
  Hydrophobic surface: 225.553  Hydrophilic surface: 240.935
 
 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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Ions/Tautomers related molecules


MMs02306478
NCID-ZINC01670446