MDPI-ZINC04273443

MMsINC code: MMs02186584

• 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)=134.704 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: 0.0226769
• Sterimol/B1: 3.6145
• Sterimol/B2: 3.62626
• Sterimol/B3: 3.8478
• Sterimol/B4: 6.16326
• Sterimol/L: 22.3973

Surface and Volume Properties

• Accessible surface: 787.467
• Positive charged surface: 478.903
• Negative charged surface: 288.481
• Volume: 476.625
• Hydrophobic surface: 503.19
• Hydrophilic surface: 284.277

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