NCID-ZINC04887167

MMsINC code: MMs02412535

• Type: Neutral
• Formula: C₃₅H₃₆N₄O₅
• 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)c4CC)\C=2C
• InChI: InChI=1/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,37-38H,1,9-11H2,2-7H3,(H,40,41)/b24-12-,25-14-,26-13-,32-30-/t17-,21-,31+/m0/s1

Potential Energy
Epot(MMFF94)=135.895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.696 g/mol
• logS: -6.86577
• SlogP: 5.53929
• Reactive groups: 1

Topological Properties

• Globularity: 0.0799085
• Sterimol/B1: 3.95521
• Sterimol/B2: 4.11616
• Sterimol/B3: 5.72721
• Sterimol/B4: 11.3625
• Sterimol/L: 18.0444

Surface and Volume Properties

• Accessible surface: 873.216
• Positive charged surface: 553.839
• Negative charged surface: 315.603
• Volume: 569.5
• Hydrophobic surface: 616.76
• Hydrophilic surface: 256.456

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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