PUBCHEM-ZINC06469299

MMsINC code: MMs03750842

• Type: Neutral
• Formula: C₁₂H₁₈O₁₀
• SMILES: O1C(C)C(O)C(O)C(OC2OC(=CC(O)C2O)C(O)=O)C1O
• InChI: InChI=1/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4+,6-,7+,8-,9-,11+,12+/m0/s1

Potential Energy
Epot(MMFF94)=94.887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.266 g/mol
• logS: 0.16246
• SlogP: -3.1229
• Reactive groups: 0

Topological Properties

• Globularity: 0.0801455
• Sterimol/B1: 2.80626
• Sterimol/B2: 4.18849
• Sterimol/B3: 4.4466
• Sterimol/B4: 5.33293
• Sterimol/L: 14.3773

Surface and Volume Properties

• Accessible surface: 511.544
• Positive charged surface: 360.996
• Negative charged surface: 150.549
• Volume: 262
• Hydrophobic surface: 171.123
• Hydrophilic surface: 340.421

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0