PUBCHEM-ZINC06525040

MMsINC code: MMs03783061

• Type: Neutral
• Formula: C₁₅H₁₄O₁₀
• SMILES: Oc1cc(ccc1O)\C=C\C(OC(C(CC(O)=O)C(O)=O)C(O)=O)=O
• InChI: InChI=1/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2+/t8-,13+/m1/s1

Potential Energy
Epot(MMFF94)=50.2398 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.267 g/mol
• logS: -1.17445
• SlogP: 0.2829
• Reactive groups: 0

Topological Properties

• Globularity: 0.0792345
• Sterimol/B1: 3.10244
• Sterimol/B2: 4.1919
• Sterimol/B3: 4.42537
• Sterimol/B4: 5.88676
• Sterimol/L: 16.2789

Surface and Volume Properties

• Accessible surface: 577.37
• Positive charged surface: 327.646
• Negative charged surface: 249.724
• Volume: 287.75
• Hydrophobic surface: 213.943
• Hydrophilic surface: 363.427

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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