PUBCHEM-ZINC04762674

MMsINC code: MMs03167791

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

Potential Energy
Epot(MMFF94)=58.5791 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: 0.0754097
• Sterimol/B1: 3.9239
• Sterimol/B2: 3.92541
• Sterimol/B3: 6.76965
• Sterimol/B4: 7.58301
• Sterimol/L: 17.4095

Surface and Volume Properties

• Accessible surface: 692.938
• Positive charged surface: 400.729
• Negative charged surface: 289.075
• Volume: 366.875
• Hydrophobic surface: 464.652
• Hydrophilic surface: 228.286

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