PUBCHEM-ZINC04654716

MMsINC code: MMs03147272

• Type: Neutral
• Formula: C₂₇H₂₈O₁₂
• SMILES: O1C(C)C(O)C(O)CC1OC12C(Cc3c(C1=O)c(O)c1c(cc(O)cc1O)c3)C(OC)C(=O)C(C(=O)C)C2=O
• InChI: InChI=1/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-18,21,24,29-33H,6,8H2,1-3H3/t10-,14+,16-,17+,18-,21-,24+,27-/m1/s1

Potential Energy
Epot(MMFF94)=153.917 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.509 g/mol
• logS: -4.23014
• SlogP: 0.29567
• Reactive groups: 0

Topological Properties

• Globularity: 0.179335
• Sterimol/B1: 3.0303
• Sterimol/B2: 4.50659
• Sterimol/B3: 6.74755
• Sterimol/B4: 7.46187
• Sterimol/L: 17.3591

Surface and Volume Properties

• Accessible surface: 738.371
• Positive charged surface: 475.32
• Negative charged surface: 251.01
• Volume: 458.875
• Hydrophobic surface: 438.501
• Hydrophilic surface: 299.87

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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