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ALFAAESAR-ZINC03860315

 MMsINC code: MMs00024331
Type: Neutral
Formula: C9H10O8
SMILES:   OC(=O)C1C(C(O)=O)C(CC1C(O)=O)C(O)=O
InChI:   InChI=1/C9H10O8/c10-6(11)2-1-3(7(12)13)5(9(16)17)4(2)8(14)15/h2-5H,1H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t2-,3-,4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.77524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.171 g/mol  logS: 1.04957  SlogP: -0.8067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18835  Sterimol/B1: 2.54054  Sterimol/B2: 2.58533  Sterimol/B3: 4.04595
  Sterimol/B4: 5.26202  Sterimol/L: 10.7757 
 
 Surface and Volume Properties
  Accessible surface: 391.4  Positive charged surface: 229.08  Negative charged surface: 162.32  Volume: 187.375
  Hydrophobic surface: 82.7445  Hydrophilic surface: 308.6555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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


MMs00024332
ALFAAESAR-ZINC03860315