SIAL-ZINC05260639

MMsINC code: MMs03926962

• Type: Neutral
• Formula: C₃₀H₃₉N₅O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C30H39N5O7/c1-18(2)26(30(41)42)34-29(40)24-9-6-14-35(24)25(37)17-32-28(39)23(16-20-10-12-21(36)13-11-20)33-27(38)22(31)15-19-7-4-3-5-8-19/h3-5,7-8,10-13,18,22-24,26,36H,6,9,14-17,31H2,1-2H3,(H,32,39)(H,33,38)(H,34,40)(H,41,42)/t22-,23-,24+,26+/m1/s1

Potential Energy
Epot(MMFF94)=183.864 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 581.67 g/mol
• logS: -4.44195
• SlogP: 0.32204
• Reactive groups: 0

Topological Properties

• Globularity: 0.0315611
• Sterimol/B1: 2.30678
• Sterimol/B2: 5.30656
• Sterimol/B3: 6.85689
• Sterimol/B4: 7.93076
• Sterimol/L: 23.471

Surface and Volume Properties

• Accessible surface: 933.869
• Positive charged surface: 616.831
• Negative charged surface: 317.038
• Volume: 550.625
• Hydrophobic surface: 640.516
• Hydrophilic surface: 293.353

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 3
• Oprea's lead like rule: 0