IBS-ZINC02288944

MMsINC code: MMs01824516

• Type: Neutral
• Formula: C₂₂H₁₈N₄O₇
• SMILES: O(Cc1ccccc1)c1ccc(cc1)C(C1C(=O)NC(=O)NC1=O)C1C(=O)NC(=O)NC1=O
• InChI: InChI=1/C22H18N4O7/c27-17-15(18(28)24-21(31)23-17)14(16-19(29)25-22(32)26-20(16)30)12-6-8-13(9-7-12)33-10-11-4-2-1-3-5-11/h1-9,14-16H,10H2,(H2,23,24,27,28,31)(H2,25,26,29,30,32)

Potential Energy
Epot(MMFF94)=33.9489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.407 g/mol
• logS: -4.50021
• SlogP: 0.58
• Reactive groups: 0

Topological Properties

• Globularity: 0.0707175
• Sterimol/B1: 3.92503
• Sterimol/B2: 4.16129
• Sterimol/B3: 4.86015
• Sterimol/B4: 6.87036
• Sterimol/L: 18.203

Surface and Volume Properties

• Accessible surface: 647.803
• Positive charged surface: 360.892
• Negative charged surface: 286.911
• Volume: 374.875
• Hydrophobic surface: 317.73
• Hydrophilic surface: 330.073

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0