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PUBCHEM-ZINC06030597

 MMsINC code: MMs03503106
Type: Neutral
Formula: C11H14O5
SMILES:   O1C(C)C(O)C2(C(O)C(=O)C=CC2C)C1=O
InChI:   InChI=1/C11H14O5/c1-5-3-4-7(12)9(14)11(5)8(13)6(2)16-10(11)15/h3-6,8-9,13-14H,1-2H3/t5-,6+,8-,9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=54.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.228 g/mol  logS: -1.08387  SlogP: -0.5851  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22372  Sterimol/B1: 2.24126  Sterimol/B2: 2.8158  Sterimol/B3: 4.44898
  Sterimol/B4: 6.32307  Sterimol/L: 11.0714 
 
 Surface and Volume Properties
  Accessible surface: 388.471  Positive charged surface: 238.491  Negative charged surface: 149.98  Volume: 199.125
  Hydrophobic surface: 186.757  Hydrophilic surface: 201.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.