NCID-ZINC05846828

MMsINC code: MMs02506901

• 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)=255.264 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: 0.0989559
• Sterimol/B1: 4.22639
• Sterimol/B2: 4.96337
• Sterimol/B3: 6.54737
• Sterimol/B4: 9.22809
• Sterimol/L: 21.1883

Surface and Volume Properties

• Accessible surface: 905.201
• Positive charged surface: 617.51
• Negative charged surface: 287.691
• Volume: 603.375
• Hydrophobic surface: 614.553
• Hydrophilic surface: 290.648

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