ACROSORGANICS-ZINC04096846

MMsINC code: MMs00016602

• Type: Neutral
• Formula: C₂₇H₃₀O₁₆
• SMILES: O1C(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(O)c(O)cc1
• InChI: InChI=1/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

Potential Energy
Epot(MMFF94)=215.389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 610.521 g/mol
• logS: -2.78613
• SlogP: -1.8788
• Reactive groups: 1

Topological Properties

• Globularity: 0.236362
• Sterimol/B1: 4.21947
• Sterimol/B2: 4.3199
• Sterimol/B3: 6.58036
• Sterimol/B4: 11.3852
• Sterimol/L: 16.713

Surface and Volume Properties

• Accessible surface: 814.457
• Positive charged surface: 551.128
• Negative charged surface: 263.33
• Volume: 501
• Hydrophobic surface: 350.817
• Hydrophilic surface: 463.64

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0