IBS-ZINC03985147

MMsINC code: MMs01873316

• Type: Neutral
• Formula: C₂₁H₂₁N₃O₆
• SMILES: O=C1N(C(Cc2ccccc2)C(=O)NC(C(O)C)C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C21H21N3O6/c1-12(25)17(20(28)29)23-18(26)16(11-13-7-3-2-4-8-13)24-19(27)14-9-5-6-10-15(14)22-21(24)30/h2-10,12,16-17,25H,11H2,1H3,(H,22,30)(H,23,26)(H,28,29)/t12-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=84.0836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.414 g/mol
• logS: -3.95436
• SlogP: 1.23577
• Reactive groups: 0

Topological Properties

• Globularity: 0.124525
• Sterimol/B1: 2.79175
• Sterimol/B2: 3.19472
• Sterimol/B3: 5.22537
• Sterimol/B4: 8.66517
• Sterimol/L: 15.5515

Surface and Volume Properties

• Accessible surface: 631.656
• Positive charged surface: 361.281
• Negative charged surface: 270.375
• Volume: 366.5
• Hydrophobic surface: 408.805
• Hydrophilic surface: 222.851

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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