ANALYTICONDISCOVERY-ZINC03840084

MMsINC code: MMs00026984

• Type: Neutral
• Formula: C₂₁H₂₃N₃O₆
• SMILES: o1cccc1C(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C21H23N3O6/c22-19(27)15(9-12-5-2-1-3-6-12)24-20(28)13-10-14(18(26)16(25)11-13)23-21(29)17-7-4-8-30-17/h1-8,10,14-16,18,25-26H,9,11H2,(H2,22,27)(H,23,29)(H,24,28)/t14-,15-,16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=81.8693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.43 g/mol
• logS: -3.70417
• SlogP: -0.35733
• Reactive groups: 0

Topological Properties

• Globularity: 0.193236
• Sterimol/B1: 2.40999
• Sterimol/B2: 3.68342
• Sterimol/B3: 5.86033
• Sterimol/B4: 8.75176
• Sterimol/L: 15.691

Surface and Volume Properties

• Accessible surface: 682.228
• Positive charged surface: 389.29
• Negative charged surface: 292.938
• Volume: 373.375
• Hydrophobic surface: 418.276
• Hydrophilic surface: 263.952

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1