MDPI-ZINC04273441

MMsINC code: MMs02186580

• Type: Neutral
• Formula: C₃₀H₂₆N₄O₆
• 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)/t21-,22-,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=157.468 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.56 g/mol
• logS: -5.60166
• SlogP: 3.85274
• Reactive groups: 0

Topological Properties

• Globularity: 0.0192261
• Sterimol/B1: 3.06505
• Sterimol/B2: 3.4169
• Sterimol/B3: 4.08805
• Sterimol/B4: 6.23602
• Sterimol/L: 22.348

Surface and Volume Properties

• Accessible surface: 790.521
• Positive charged surface: 483.691
• Negative charged surface: 284.686
• Volume: 478.375
• Hydrophobic surface: 518.971
• Hydrophilic surface: 271.55

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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