IBS-ZINC02135695

MMsINC code: MMs01793866

• Type: Ionized
• Formula: C₂₁H₂₀N₃O₅-
• SMILES: O=C1N(C(Cc2ccccc2)C(=O)NCCCC(=O)[O-])C(=O)Nc2c1cccc2
• InChI: InChI=1/C21H21N3O5/c25-18(26)11-6-12-22-19(27)17(13-14-7-2-1-3-8-14)24-20(28)15-9-4-5-10-16(15)23-21(24)29/h1-5,7-10,17H,6,11-13H2,(H,22,27)(H,23,29)(H,25,26)/p-1/t17-/m0/s1

Potential Energy
Epot(MMFF94)=28.8858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.407 g/mol
• logS: -4.17383
• SlogP: 0.93187
• Reactive groups: 0

Topological Properties

• Globularity: 0.112268
• Sterimol/B1: 2.18479
• Sterimol/B2: 3.6802
• Sterimol/B3: 4.84695
• Sterimol/B4: 9.37622
• Sterimol/L: 17.8098

Surface and Volume Properties

• Accessible surface: 659.988
• Positive charged surface: 363.864
• Negative charged surface: 296.125
• Volume: 364.125
• Hydrophobic surface: 457.978
• Hydrophilic surface: 202.01

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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