NCID-ZINC05811073

MMsINC code: MMs02500560

• Type: Neutral
• Formula: C₂₃H₃₅N₇O₇
• SMILES: OCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)Cc1ccccc1)C)C)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C23H35N7O7/c1-12(19(25)33)26-23(37)17(11-31)30-21(35)14(3)27-20(34)13(2)28-22(36)16(29-18(32)10-24)9-15-7-5-4-6-8-15/h4-8,12-14,16-17,31H,9-11,24H2,1-3H3,(H2,25,33)(H,26,37)(H,27,34)(H,28,36)(H,29,32)(H,30,35)/t12-,13-,14-,16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=150.49 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.575 g/mol
• logS: -3.03177
• SlogP: -3.85093
• Reactive groups: 0

Topological Properties

• Globularity: 0.0334938
• Sterimol/B1: 3.58761
• Sterimol/B2: 4.8482
• Sterimol/B3: 5.26435
• Sterimol/B4: 6.73849
• Sterimol/L: 24.5937

Surface and Volume Properties

• Accessible surface: 874.93
• Positive charged surface: 585.389
• Negative charged surface: 289.541
• Volume: 482.25
• Hydrophobic surface: 457.093
• Hydrophilic surface: 417.837

Pharmacophoric Properties

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