MICROSOURCE-ZINC03983913

MMsINC code: MMs02189593

• Type: Ionized
• Formula: C₃₃H₃₂N₄O₆-2
• SMILES: O=C1N\C(=C/c2[nH]c(\C=C/3\N=C(\C=C\4/NC(=O)C(C)=C/4C=C)C(C)=C\3CCC(=O)[O-])c(CCC(=O)[O-])c2C)\C(C)=C1C=C
• InChI: InChI=1/C33H34N4O6/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/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14-,29-15+

Potential Energy
Epot(MMFF94)=62.6099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.641 g/mol
• logS: -6.58323
• SlogP: 2.13709
• Reactive groups: 0

Topological Properties

• Globularity: 0.171667
• Sterimol/B1: 4.62261
• Sterimol/B2: 5.31658
• Sterimol/B3: 6.49051
• Sterimol/B4: 10.2385
• Sterimol/L: 20.47

Surface and Volume Properties

• Accessible surface: 913.958
• Positive charged surface: 496.753
• Negative charged surface: 414.281
• Volume: 556.625
• Hydrophobic surface: 528.303
• Hydrophilic surface: 385.655

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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