NCID-ZINC01630307

MMsINC code: MMs02275560

• Type: Neutral
• Formula: C₂₇H₂₁NO₆
• SMILES: O1c2c(cccc2)C(O)=C(C(C/C(/O)=C/C(=O)C(=O)Nc2ccccc2)c2ccccc2)C1=O
• InChI: InChI=1/C27H21NO6/c29-19(16-22(30)26(32)28-18-11-5-2-6-12-18)15-21(17-9-3-1-4-10-17)24-25(31)20-13-7-8-14-23(20)34-27(24)33/h1-14,16,21,29,31H,15H2,(H,28,32)/b19-16-/t21-/m1/s1

Potential Energy
Epot(MMFF94)=149.68 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.466 g/mol
• logS: -6.5482
• SlogP: 4.6983
• Reactive groups: 1

Topological Properties

• Globularity: 0.0870687
• Sterimol/B1: 2.6699
• Sterimol/B2: 2.98328
• Sterimol/B3: 7.19367
• Sterimol/B4: 7.34233
• Sterimol/L: 21.1222

Surface and Volume Properties

• Accessible surface: 714.678
• Positive charged surface: 396.143
• Negative charged surface: 318.535
• Volume: 418
• Hydrophobic surface: 545.408
• Hydrophilic surface: 169.27

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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