NCID-ZINC05545105

MMsINC code: MMs02473551

• Type: Tautomer
• Formula: C₃₂H₄₄N₄O₉
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)/C(=C(\O)/NCNC1CC(N(O)C(C1)(C)C)(C)C)/C2=O
• InChI: InChI=1/C32H44N4O9/c1-29(2)12-15(13-30(3,4)36(29)45)33-14-34-28(42)22-25(39)23(35(6)7)18-11-17-21(26(40)32(18,44)27(22)41)24(38)20-16(31(17,5)43)9-8-10-19(20)37/h8-10,15,17-18,21,23,33-34,37,42-45H,11-14H2,1-7H3/b28-22-/t17-,18-,21-,23+,31-,32-/m1/s1

Potential Energy
Epot(MMFF94)=194.69 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 628.723 g/mol
• logS: -3.58928
• SlogP: 1.0591
• Reactive groups: 1

Topological Properties

• Globularity: 0.144461
• Sterimol/B1: 4.58348
• Sterimol/B2: 4.58405
• Sterimol/B3: 5.68929
• Sterimol/B4: 7.60198
• Sterimol/L: 19.7909

Surface and Volume Properties

• Accessible surface: 838.349
• Positive charged surface: 578.33
• Negative charged surface: 260.019
• Volume: 572.25
• Hydrophobic surface: 489.292
• Hydrophilic surface: 349.057

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0