NCID-ZINC05410078

MMsINC code: MMs02459865

• Type: Ionized
• Formula: C₃₀H₂₄N₄O₆-2
• SMILES: O=C1N2C(CC1C1CC3N(C1=O)C(Cc1c3[nH]c3c1cccc3)C(=O)[O-])c1[nH]c3c(c1CC2C(=O)[O-])cccc3
• InChI: InChI=1/C30H26N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,17-18,21-24,31-32H,9-12H2,(H,37,38)(H,39,40)/p-2/t17-,18-,21-,22+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=120.022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.544 g/mol
• logS: -5.23964
• SlogP: 0.66874
• Reactive groups: 0

Topological Properties

• Globularity: 0.195319
• Sterimol/B1: 3.93153
• Sterimol/B2: 4.77804
• Sterimol/B3: 6.94821
• Sterimol/B4: 7.65045
• Sterimol/L: 17.9671

Surface and Volume Properties

• Accessible surface: 769.921
• Positive charged surface: 411.396
• Negative charged surface: 346.921
• Volume: 476.125
• Hydrophobic surface: 521.717
• Hydrophilic surface: 248.204

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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