NCID-ZINC05410078

MMsINC code: MMs02459864

• Type: Neutral
• Formula: C₃₀H₂₆N₄O₆
• 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)/t17-,18-,21-,22+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=150.103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.56 g/mol
• logS: -4.71874
• SlogP: 3.33814
• Reactive groups: 0

Topological Properties

• Globularity: 0.0425924
• Sterimol/B1: 2.67563
• Sterimol/B2: 3.79742
• Sterimol/B3: 4.89822
• Sterimol/B4: 8.86091
• Sterimol/L: 20.3906

Surface and Volume Properties

• Accessible surface: 781.35
• Positive charged surface: 484.316
• Negative charged surface: 285.048
• Volume: 472.875
• Hydrophobic surface: 544.627
• Hydrophilic surface: 236.723

Pharmacophoric Properties

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