NCID-ZINC06041836

MMsINC code: MMs02519996

• Type: Neutral
• Formula: C₂₇H₂₈O₁₁
• SMILES: O1C(CO)C(O)C(O)C(OC(=O)c2ccccc2)C1Oc1ccccc1COC(=O)C1(O)C=CCCC1=O
• InChI: InChI=1/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21+,22+,23+,25-,27-/m0/s1

Potential Energy
Epot(MMFF94)=176.877 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.51 g/mol
• logS: -4.10496
• SlogP: 0.6898
• Reactive groups: 0

Topological Properties

• Globularity: 0.0921947
• Sterimol/B1: 2.30268
• Sterimol/B2: 3.40306
• Sterimol/B3: 5.1828
• Sterimol/B4: 12.2312
• Sterimol/L: 17.9767

Surface and Volume Properties

• Accessible surface: 786.1
• Positive charged surface: 493.16
• Negative charged surface: 292.94
• Volume: 471.375
• Hydrophobic surface: 543.605
• Hydrophilic surface: 242.495

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• 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