PUBCHEM-ZINC04097482

MMsINC code: MMs03090437

• 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)=89.4993 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: 0.153211
• Sterimol/B1: 3.05494
• Sterimol/B2: 3.98171
• Sterimol/B3: 4.52367
• Sterimol/B4: 6.40134
• Sterimol/L: 13.9223

Surface and Volume Properties

• Accessible surface: 521.446
• Positive charged surface: 368.367
• Negative charged surface: 153.08
• Volume: 261.125
• Hydrophobic surface: 172.337
• Hydrophilic surface: 349.109

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