NCID-ZINC05395916

MMsINC code: MMs02459269

• Type: Neutral
• Formula: C₃₁H₃₂O₁₃
• SMILES: O1C(C)C(OC(=O)C)C(OC(=O)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C31H32O13/c1-12-30(43-15(4)34)19(42-14(3)33)9-21(41-12)44-20-11-31(39,13(2)32)10-17-23(20)29(38)25-24(27(17)36)26(35)16-7-6-8-18(40-5)22(16)28(25)37/h6-8,12,19-21,30,36,38-39H,9-11H2,1-5H3/t12-,19-,20+,21+,30-,31+/m1/s1

Potential Energy
Epot(MMFF94)=176.89 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.584 g/mol
• logS: -5.38174
• SlogP: 2.29957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0404081
• Sterimol/B1: 3.32753
• Sterimol/B2: 4.40795
• Sterimol/B3: 5.86449
• Sterimol/B4: 9.35818
• Sterimol/L: 21.1977

Surface and Volume Properties

• Accessible surface: 870.004
• Positive charged surface: 565.688
• Negative charged surface: 304.316
• Volume: 530.75
• Hydrophobic surface: 612.223
• Hydrophilic surface: 257.781

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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