NCID-ZINC05431307

MMsINC code: MMs02460986

• Type: Neutral
• Formula: C₃₀H₃₄O₁₀
• SMILES: O1CC(Cc2cc(C(C(O)c3cc(OC)c(O)cc3)CO)c(O)c(OC)c2)C(Cc2cc(OC)c(O)cc2)C1=O
• InChI: InChI=1/C30H34O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3/t19-,20-,22+,28+/m0/s1

Potential Energy
Epot(MMFF94)=210.528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.592 g/mol
• logS: -3.9768
• SlogP: 3.30854
• Reactive groups: 0

Topological Properties

• Globularity: 0.0585499
• Sterimol/B1: 2.63473
• Sterimol/B2: 6.01825
• Sterimol/B3: 6.22695
• Sterimol/B4: 8.06734
• Sterimol/L: 21.5993

Surface and Volume Properties

• Accessible surface: 849.531
• Positive charged surface: 635.488
• Negative charged surface: 214.043
• Volume: 510
• Hydrophobic surface: 586.336
• Hydrophilic surface: 263.195

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 0