PUBCHEM-ZINC02896450

MMsINC code: MMs02955805

• Type: Ionized
• Formula: C₃₀H₂₂N₂O₆-2
• SMILES: O=C(Nc1ccc(cc1C(=O)[O-])-c1cc(C(=O)[O-])c(NC(=O)c2ccccc2C)cc1)c1ccccc1C
• InChI: InChI=1/C30H24N2O6/c1-17-7-3-5-9-21(17)27(33)31-25-13-11-19(15-23(25)29(35)36)20-12-14-26(24(16-20)30(37)38)32-28(34)22-10-6-4-8-18(22)2/h3-16H,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-2

Potential Energy
Epot(MMFF94)=99.0454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.514 g/mol
• logS: -9.15878
• SlogP: 3.20204
• Reactive groups: 0

Topological Properties

• Globularity: 0.0134404
• Sterimol/B1: 2.60794
• Sterimol/B2: 2.92095
• Sterimol/B3: 3.53479
• Sterimol/B4: 7.54863
• Sterimol/L: 24.8106

Surface and Volume Properties

• Accessible surface: 805.282
• Positive charged surface: 400.797
• Negative charged surface: 398.718
• Volume: 471.5
• Hydrophobic surface: 614.394
• Hydrophilic surface: 190.888

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 4
• 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: 1