NCID-ZINC05641937

MMsINC code: MMs02482608

• Type: Neutral
• Formula: C₂₇H₃₄O₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1OC)CC1C(COC1=O)Cc1cc(OC)c(OC)cc1
• InChI: InChI=1/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22-,23+,24+,25+,27-/m0/s1

Potential Energy
Epot(MMFF94)=191.533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.558 g/mol
• logS: -3.20267
• SlogP: 0.46544
• Reactive groups: 0

Topological Properties

• Globularity: 0.0475185
• Sterimol/B1: 2.67822
• Sterimol/B2: 3.37492
• Sterimol/B3: 5.24293
• Sterimol/B4: 9.50606
• Sterimol/L: 22.4019

Surface and Volume Properties

• Accessible surface: 840.941
• Positive charged surface: 653.997
• Negative charged surface: 186.944
• Volume: 486.375
• Hydrophobic surface: 607.609
• Hydrophilic surface: 233.332

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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