ASINEX-ZINC04976823

MMsINC code: MMs00420455

• Type: Neutral
• Formula: C₂₁H₂₁ClN₂O₅
• SMILES: Clc1ccccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NCCCC(O)=O
• InChI: InChI=1/C21H21ClN2O5/c1-29-15-10-8-14(9-11-15)13-18(21(28)23-12-4-7-19(25)26)24-20(27)16-5-2-3-6-17(16)22/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)/b18-13+

Potential Energy
Epot(MMFF94)=115.489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.861 g/mol
• logS: -4.90705
• SlogP: 3.1005
• Reactive groups: 0

Topological Properties

• Globularity: 0.0750585
• Sterimol/B1: 2.30961
• Sterimol/B2: 2.80984
• Sterimol/B3: 5.32861
• Sterimol/B4: 9.48221
• Sterimol/L: 17.9509

Surface and Volume Properties

• Accessible surface: 683.295
• Positive charged surface: 405.029
• Negative charged surface: 278.266
• Volume: 375.75
• Hydrophobic surface: 523.997
• Hydrophilic surface: 159.298

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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