NCID-ZINC05846819

MMsINC code: MMs02506897

• Type: Ionized
• Formula: C₃₂H₅₁N₄O₇-
• 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)/p-1/t23-,24-,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=126.394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 603.781 g/mol
• logS: -5.29921
• SlogP: 2.32127
• Reactive groups: 0

Topological Properties

• Globularity: 0.147043
• Sterimol/B1: 2.66774
• Sterimol/B2: 3.00262
• Sterimol/B3: 7.12881
• Sterimol/B4: 9.5865
• Sterimol/L: 20.7722

Surface and Volume Properties

• Accessible surface: 901.697
• Positive charged surface: 604.963
• Negative charged surface: 296.734
• Volume: 621.5
• Hydrophobic surface: 639.444
• Hydrophilic surface: 262.253

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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