NCID-ZINC05846831

MMsINC code: MMs02506903

• Type: Neutral
• Formula: C₃₂H₅₂N₄O₇
• SMILES: O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)N(C(Cc1ccccc1)C(=O)N(C(C(C)C)C(=O)N(C(C(C)C)C(O)=O)C)C)C
• InChI: InChI=1/C32H52N4O7/c1-19(2)24(33-31(42)43-32(7,8)9)28(38)34(10)23(18-22-16-14-13-15-17-22)27(37)35(11)25(20(3)4)29(39)36(12)26(21(5)6)30(40)41/h13-17,19-21,23-26H,18H2,1-12H3,(H,33,42)(H,40,41)/t23-,24-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=211.322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 604.789 g/mol
• logS: -5.03876
• SlogP: 3.65597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0772988
• Sterimol/B1: 2.56465
• Sterimol/B2: 3.6321
• Sterimol/B3: 5.71007
• Sterimol/B4: 9.62359
• Sterimol/L: 22.4149

Surface and Volume Properties

• Accessible surface: 906.445
• Positive charged surface: 611.787
• Negative charged surface: 294.659
• Volume: 603.125
• Hydrophobic surface: 622.764
• Hydrophilic surface: 283.681

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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