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AURORAFEINCHEMIE-ZINC00517792

 MMsINC code: MMs00447225
Type: Neutral
Formula: C12H16O6
SMILES:   O1C(C)=C(C2CC1(O)C1OC2CO1)C(OCC)=O
InChI:   InChI=1/C12H16O6/c1-3-15-10(13)9-6(2)18-12(14)4-7(9)8-5-16-11(12)17-8/h7-8,11,14H,3-5H2,1-2H3/t7-,8-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=132.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.254 g/mol  logS: -1.3593  SlogP: 0.3037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187383  Sterimol/B1: 2.94843  Sterimol/B2: 3.8224  Sterimol/B3: 4.63261
  Sterimol/B4: 5.28468  Sterimol/L: 12.8474 
 
 Surface and Volume Properties
  Accessible surface: 429.196  Positive charged surface: 296.484  Negative charged surface: 132.711  Volume: 222.5
  Hydrophobic surface: 287.122  Hydrophilic surface: 142.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.