NCID-ZINC05765528

MMsINC code: MMs02496498

• Type: Neutral
• Formula: C₂₉H₃₂O₁₃
• SMILES: O1C2C(OC(OC2)C)C(O)C(O)C1Oc1c2c(cc3OCOc13)C(C1C(C2)COC1=O)c1cc(OC)c(O)c(OC)c1
• InChI: InChI=1/C29H32O13/c1-11-36-9-19-26(40-11)23(31)24(32)29(41-19)42-25-15-4-13-8-37-28(33)21(13)20(14(15)7-18-27(25)39-10-38-18)12-5-16(34-2)22(30)17(6-12)35-3/h5-7,11,13,19-21,23-24,26,29-32H,4,8-10H2,1-3H3/t11-,13+,19+,20+,21-,23-,24+,26-,29+/m1/s1

Potential Energy
Epot(MMFF94)=213.963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.562 g/mol
• logS: -3.78954
• SlogP: 1.20217
• Reactive groups: 0

Topological Properties

• Globularity: 0.120259
• Sterimol/B1: 2.23859
• Sterimol/B2: 4.18643
• Sterimol/B3: 7.20753
• Sterimol/B4: 7.33373
• Sterimol/L: 19.7634

Surface and Volume Properties

• Accessible surface: 770.711
• Positive charged surface: 609.011
• Negative charged surface: 161.7
• Volume: 501.375
• Hydrophobic surface: 521.692
• Hydrophilic surface: 249.019

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0