NCID-ZINC05431271

MMsINC code: MMs02460981

• Type: Neutral
• Formula: C₃₁H₃₄O₉
• SMILES: O1c2c(cc(cc2OC)CC2C(COC2=O)Cc2cc(OC)c(OC)cc2)C(CO)C1c1cc(OC)c(O)cc1
• InChI: InChI=1/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3/t20-,21+,23-,29-/m1/s1

Potential Energy
Epot(MMFF94)=186.642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.604 g/mol
• logS: -5.15284
• SlogP: 4.30604
• Reactive groups: 0

Topological Properties

• Globularity: 0.0420345
• Sterimol/B1: 2.91315
• Sterimol/B2: 4.26872
• Sterimol/B3: 4.83406
• Sterimol/B4: 8.24021
• Sterimol/L: 24.7634

Surface and Volume Properties

• Accessible surface: 883.853
• Positive charged surface: 679.348
• Negative charged surface: 204.505
• Volume: 514.125
• Hydrophobic surface: 695.169
• Hydrophilic surface: 188.684

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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