NCID-ZINC01570969

MMsINC code: MMs02231178

• Type: Neutral
• Formula: C₂₀H₁₈N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)(C(O)=O)C(O)=O
• InChI: InChI=1/C20H18N2O6/c23-17(24)20(18(25)26,10-14-11-21-16-9-5-4-8-15(14)16)22-19(27)28-12-13-6-2-1-3-7-13/h1-9,11,21H,10,12H2,(H,22,27)(H,23,24)(H,25,26)

Potential Energy
Epot(MMFF94)=68.2739 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.372 g/mol
• logS: -3.71878
• SlogP: 2.81117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0383915
• Sterimol/B1: 2.6689
• Sterimol/B2: 4.19385
• Sterimol/B3: 4.46175
• Sterimol/B4: 5.40316
• Sterimol/L: 18.9511

Surface and Volume Properties

• Accessible surface: 619.55
• Positive charged surface: 358.454
• Negative charged surface: 258.243
• Volume: 340.75
• Hydrophobic surface: 412.777
• Hydrophilic surface: 206.773

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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