NCID-ZINC05759085

MMsINC code: MMs02495200

• Type: Neutral
• Formula: C₃₀H₃₆O₁₄
• SMILES: O1C(COC2OCC(O)C(O)C2O)C(O)C(O)C(O)C1OCCCc1cc(OC)c2oc(cc2c1)-c1cc2OCOc2cc1
• InChI: InChI=1/C30H36O14/c1-37-21-8-14(7-16-10-19(43-28(16)21)15-4-5-18-20(9-15)42-13-41-18)3-2-6-38-30-27(36)25(34)24(33)22(44-30)12-40-29-26(35)23(32)17(31)11-39-29/h4-5,7-10,17,22-27,29-36H,2-3,6,11-13H2,1H3/t17-,22+,23-,24-,25-,26-,27-,29-,30-/m1/s1

Potential Energy
Epot(MMFF94)=211.948 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 620.604 g/mol
• logS: -4.88213
• SlogP: 0.04947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0997893
• Sterimol/B1: 2.21387
• Sterimol/B2: 2.39189
• Sterimol/B3: 8.12315
• Sterimol/B4: 12.1228
• Sterimol/L: 21.8551

Surface and Volume Properties

• Accessible surface: 946.14
• Positive charged surface: 710.914
• Negative charged surface: 229.009
• Volume: 543.5
• Hydrophobic surface: 634.272
• Hydrophilic surface: 311.868

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 13
• 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: 3
• Oprea's lead like rule: 0