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NCID-ZINC04537910

 MMsINC code: MMs02390721
Type: Neutral
Formula: C12H18O6
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C=CC1OCC
InChI:   InChI=1/C12H18O6/c1-4-15-12-6-5-10(17-9(3)14)11(18-12)7-16-8(2)13/h5-6,10-12H,4,7H2,1-3H3/t10-,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=26.9291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.27 g/mol  logS: -1.56948  SlogP: 0.7988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14245  Sterimol/B1: 2.27353  Sterimol/B2: 3.20184  Sterimol/B3: 4.79476
  Sterimol/B4: 8.15568  Sterimol/L: 13.3138 
 
 Surface and Volume Properties
  Accessible surface: 509.202  Positive charged surface: 333.72  Negative charged surface: 175.482  Volume: 245.375
  Hydrophobic surface: 361.108  Hydrophilic surface: 148.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.