SIAL-ZINC05260652

MMsINC code: MMs03926963

• 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)=187.101 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: 0.0234895
• Sterimol/B1: 3.51994
• Sterimol/B2: 3.61459
• Sterimol/B3: 7.07598
• Sterimol/B4: 7.62053
• Sterimol/L: 24.2056

Surface and Volume Properties

• Accessible surface: 931.092
• Positive charged surface: 617.854
• Negative charged surface: 313.238
• Volume: 550.75
• Hydrophobic surface: 632.268
• Hydrophilic surface: 298.824

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