SIAL-ZINC04523248

MMsINC code: MMs03916760

• Type: Ionized
• Formula: C₃₃H₃₄N₄O₆-2
• SMILES: O=C1N\C(=C\c2[nH]c(Cc3[nH]c(\C=C\4/NC(=O)C(C)=C/4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)\C(C)=C1C=C
• InChI: InChI=1/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13+,27-14-

Potential Energy
Epot(MMFF94)=36.8375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.657 g/mol
• logS: -5.77011
• SlogP: 1.86175
• Reactive groups: 0

Topological Properties

• Globularity: 0.082041
• Sterimol/B1: 2.172
• Sterimol/B2: 3.33415
• Sterimol/B3: 7.21593
• Sterimol/B4: 9.72404
• Sterimol/L: 22.1112

Surface and Volume Properties

• Accessible surface: 882.411
• Positive charged surface: 516.807
• Negative charged surface: 362.377
• Volume: 557.5
• Hydrophobic surface: 534.916
• Hydrophilic surface: 347.495

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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