NCID-ZINC05662536

MMsINC code: MMs02483506

• Type: Neutral
• Formula: C₂₇H₂₈O₁₂
• SMILES: O1C(C)C(O)C(O)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C27H28O12/c1-10-22(31)13(29)6-17(38-10)39-15-8-27(36,16(30)9-28)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,28-29,31,33,35-36H,6-9H2,1-2H3/t10-,13-,15-,17+,22-,27+/m1/s1

Potential Energy
Epot(MMFF94)=179.847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.509 g/mol
• logS: -3.9357
• SlogP: 0.13037
• Reactive groups: 1

Topological Properties

• Globularity: 0.0818386
• Sterimol/B1: 2.17625
• Sterimol/B2: 3.09293
• Sterimol/B3: 6.85671
• Sterimol/B4: 11.6258
• Sterimol/L: 16.566

Surface and Volume Properties

• Accessible surface: 776.903
• Positive charged surface: 544.318
• Negative charged surface: 232.584
• Volume: 464.625
• Hydrophobic surface: 445.889
• Hydrophilic surface: 331.014

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• 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: 3
• Oprea's lead like rule: 0