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NCID-ZINC05707054

 MMsINC code: MMs02487893
Type: Neutral
Formula: C11H14O7
SMILES:   O1C2C(O)C(O)C1\C(=C/C(OC)=O)\C2C(OC)=O
InChI:   InChI=1/C11H14O7/c1-16-5(12)3-4-6(11(15)17-2)10-8(14)7(13)9(4)18-10/h3,6-10,13-14H,1-2H3/b4-3-/t6-,7-,8+,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=94.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.226 g/mol  logS: -0.71401  SlogP: -1.6222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897795  Sterimol/B1: 2.9588  Sterimol/B2: 3.32883  Sterimol/B3: 4.79273
  Sterimol/B4: 7.12775  Sterimol/L: 12.3856 
 
 Surface and Volume Properties
  Accessible surface: 459.725  Positive charged surface: 346.528  Negative charged surface: 113.197  Volume: 221.25
  Hydrophobic surface: 275.25  Hydrophilic surface: 184.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.