NCID-ZINC04887165

MMsINC code: MMs02412533

• Type: Neutral
• Formula: C₃₅H₃₄N₄O₆
• SMILES: O=C1C=2C/3=N\C(=C/c4[nH]c(\C=C/5\N=C(\C=C/6\N\C(=C\3/C1C(OC)=O)\C(CCC(O)=O)C\6C)C(C)=C\5C=C)c(C=O)c4CC)\C=2C
• InChI: InChI=1/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,37-38H,1,8-10H2,2-6H3,(H,41,42)/b23-11-,24-12-,25-13-,32-30-/t16-,20-,31+/m0/s1

Potential Energy
Epot(MMFF94)=145.247 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 606.679 g/mol
• logS: -6.71141
• SlogP: 5.04337
• Reactive groups: 1

Topological Properties

• Globularity: 0.0846559
• Sterimol/B1: 3.81809
• Sterimol/B2: 4.04212
• Sterimol/B3: 5.87323
• Sterimol/B4: 11.4883
• Sterimol/L: 18.2095

Surface and Volume Properties

• Accessible surface: 865.445
• Positive charged surface: 543.524
• Negative charged surface: 318.04
• Volume: 571.5
• Hydrophobic surface: 563.762
• Hydrophilic surface: 301.683

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0