NCID-ZINC05538648

MMsINC code: MMs02470968

• Type: Neutral
• Formula: C₂₄H₁₈O₅
• SMILES: O1c2c(cccc2CC(O)=O)C(=O)C(C(=O)c2ccccc2)C1c1ccccc1
• InChI: InChI=1/C24H18O5/c25-19(26)14-17-12-7-13-18-22(28)20(21(27)15-8-3-1-4-9-15)24(29-23(17)18)16-10-5-2-6-11-16/h1-13,20,24H,14H2,(H,25,26)/t20-,24+/m1/s1

Potential Energy
Epot(MMFF94)=105.37 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.403 g/mol
• logS: -5.54351
• SlogP: 4.22467
• Reactive groups: 0

Topological Properties

• Globularity: 0.202399
• Sterimol/B1: 2.6419
• Sterimol/B2: 3.76992
• Sterimol/B3: 5.61999
• Sterimol/B4: 10.2937
• Sterimol/L: 14.2875

Surface and Volume Properties

• Accessible surface: 613.582
• Positive charged surface: 334.482
• Negative charged surface: 279.1
• Volume: 358
• Hydrophobic surface: 480.905
• Hydrophilic surface: 132.677

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1