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CHEMBLOCK-ZINC00060630

 MMsINC code: MMs00492124
Type: Neutral
Formula: C12H12O5
SMILES:   O1C(=O)C(=Cc2oc(cc2)C)C(OC1(C)C)=O
InChI:   InChI=1/C12H12O5/c1-7-4-5-8(15-7)6-9-10(13)16-12(2,3)17-11(9)14/h4-6H,1-3H3

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Potential Energy
Epot(MMFF94)=36.9265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.223 g/mol  logS: -3.61437  SlogP: 1.80752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666993  Sterimol/B1: 2.16823  Sterimol/B2: 3.26143  Sterimol/B3: 3.56257
  Sterimol/B4: 6.70277  Sterimol/L: 13.0162 
 
 Surface and Volume Properties
  Accessible surface: 443.154  Positive charged surface: 244.513  Negative charged surface: 198.641  Volume: 214.125
  Hydrophobic surface: 311.822  Hydrophilic surface: 131.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.