PUBCHEM-ZINC04098327

MMsINC code: MMs03090941

• Type: Neutral
• Formula: C₃₁H₂₄O₁₂
• SMILES: O1c2c(C(=O)C(O)C1c1cc(O)c(OC)cc1)c(O)cc(O)c2C1C(Oc2c(C1=O)c(O)cc(O)c2)c1ccc(O)cc1
• InChI: InChI=1/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/t25-,28-,29+,30+/m0/s1

Potential Energy
Epot(MMFF94)=216.456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.521 g/mol
• logS: -5.30901
• SlogP: 3.8973
• Reactive groups: 0

Topological Properties

• Globularity: 0.142373
• Sterimol/B1: 3.55208
• Sterimol/B2: 5.33849
• Sterimol/B3: 5.53472
• Sterimol/B4: 10.1477
• Sterimol/L: 17.3919

Surface and Volume Properties

• Accessible surface: 798.384
• Positive charged surface: 508.47
• Negative charged surface: 289.914
• Volume: 491.5
• Hydrophobic surface: 441.375
• Hydrophilic surface: 357.009

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0