NCID-ZINC06005290

MMsINC code: MMs02515801

• Type: Neutral
• Formula: C₃₀H₄₁N₅O₅
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC1CC(CC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C30H41N5O5/c1-18(2)14-25(27(32)37)34-30(40)26(16-19-6-4-3-5-7-19)35-28(38)21-10-11-22(17-21)33-29(39)24(31)15-20-8-12-23(36)13-9-20/h3-9,12-13,18,21-22,24-26,36H,10-11,14-17,31H2,1-2H3,(H2,32,37)(H,33,39)(H,34,40)(H,35,38)/t21-,22-,24+,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=142.687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 551.688 g/mol
• logS: -5.44501
• SlogP: 1.29054
• Reactive groups: 0

Topological Properties

• Globularity: 0.0431379
• Sterimol/B1: 2.33253
• Sterimol/B2: 4.61735
• Sterimol/B3: 6.35454
• Sterimol/B4: 9.49833
• Sterimol/L: 23.3692

Surface and Volume Properties

• Accessible surface: 896.42
• Positive charged surface: 583.27
• Negative charged surface: 313.15
• Volume: 540.5
• Hydrophobic surface: 578.731
• Hydrophilic surface: 317.689

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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