MDPI-ZINC04273441

MMsINC code: MMs02186581

• Type: Ionized
• Formula: C₃₀H₂₄N₄O₆-2
• SMILES: O=C1N2C(CC1)c1[nH]c3cc(ccc3c1CC2C(=O)[O-])-c1cc2[nH]c3C4N(C(Cc3c2cc1)C(=O)[O-])C(=O)CC4
• InChI: InChI=1/C30H26N4O6/c35-25-7-5-21-27-17(11-23(29(37)38)33(21)25)15-3-1-13(9-19(15)31-27)14-2-4-16-18-12-24(30(39)40)34-22(6-8-26(34)36)28(18)32-20(16)10-14/h1-4,9-10,21-24,31-32H,5-8,11-12H2,(H,37,38)(H,39,40)/p-2/t21-,22-,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=122.917 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.544 g/mol
• logS: -6.12256
• SlogP: 1.18334
• Reactive groups: 0

Topological Properties

• Globularity: 0.0527791
• Sterimol/B1: 2.56052
• Sterimol/B2: 3.39287
• Sterimol/B3: 5.92489
• Sterimol/B4: 5.97438
• Sterimol/L: 22.5868

Surface and Volume Properties

• Accessible surface: 795.223
• Positive charged surface: 450.683
• Negative charged surface: 330.141
• Volume: 475.125
• Hydrophobic surface: 520.853
• Hydrophilic surface: 274.37

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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