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ASINEX-ZINC04247197

 MMsINC code: MMs00321561
Type: Neutral
Formula: C12H18O7
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(O)=O)(C)C
InChI:   InChI=1/C12H18O7/c1-11(2)16-5-6(17-11)8-10(15-7(5)9(13)14)19-12(3,4)18-8/h5-8,10H,1-4H3,(H,13,14)/t5-,6-,7-,8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=111.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.269 g/mol  logS: -2.04759  SlogP: 0.4675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188036  Sterimol/B1: 2.34976  Sterimol/B2: 2.56826  Sterimol/B3: 4.87077
  Sterimol/B4: 7.57078  Sterimol/L: 12.2253 
 
 Surface and Volume Properties
  Accessible surface: 473.569  Positive charged surface: 305.131  Negative charged surface: 168.438  Volume: 241.125
  Hydrophobic surface: 243.957  Hydrophilic surface: 229.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs00321562
ASINEX-ZINC04247197