BACHEM-ZINC01575545

MMsINC code: MMs00482239

• Type: Neutral
• Formula: C₂₁H₂₁N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C21H21N3O5/c25-19(12-23-21(28)29-13-14-6-2-1-3-7-14)24-18(20(26)27)10-15-11-22-17-9-5-4-8-16(15)17/h1-9,11,18,22H,10,12-13H2,(H,23,28)(H,24,25)(H,26,27)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=57.0228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.415 g/mol
• logS: -3.89551
• SlogP: 2.47257
• Reactive groups: 0

Topological Properties

• Globularity: 0.076191
• Sterimol/B1: 2.98352
• Sterimol/B2: 4.79136
• Sterimol/B3: 5.59567
• Sterimol/B4: 6.94589
• Sterimol/L: 18.4583

Surface and Volume Properties

• Accessible surface: 695.203
• Positive charged surface: 412.446
• Negative charged surface: 279.37
• Volume: 368.625
• Hydrophobic surface: 462.342
• Hydrophilic surface: 232.861

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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