NCID-ZINC05954691

MMsINC code: MMs02512856

• Type: Neutral
• Formula: C₃₀H₄₅N₃O₉
• SMILES: O(C)c1ccc(cc1)CCC(OC(C(NC(=O)C(N(C(=O)C1N(CCC1)C(=O)C(O)C)C)CC(C)C)C(OC)=O)C)=O
• InChI: InChI=1/C30H45N3O9/c1-18(2)17-24(32(5)29(38)23-9-8-16-33(23)28(37)19(3)34)27(36)31-26(30(39)41-7)20(4)42-25(35)15-12-21-10-13-22(40-6)14-11-21/h10-11,13-14,18-20,23-24,26,34H,8-9,12,15-17H2,1-7H3,(H,31,36)/t19-,20+,23+,24-,26+/m1/s1

Potential Energy
Epot(MMFF94)=175.312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 591.702 g/mol
• logS: -5.03796
• SlogP: 1.46217
• Reactive groups: 1

Topological Properties

• Globularity: 0.0361485
• Sterimol/B1: 1.969
• Sterimol/B2: 3.86253
• Sterimol/B3: 6.42007
• Sterimol/B4: 9.95988
• Sterimol/L: 25.4261

Surface and Volume Properties

• Accessible surface: 966.637
• Positive charged surface: 690.659
• Negative charged surface: 275.978
• Volume: 572.125
• Hydrophobic surface: 728.639
• Hydrophilic surface: 237.998

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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