IBS-ZINC02311305

MMsINC code: MMs01829522

• Type: Neutral
• Formula: C₂₀H₁₉ClN₂O₄
• SMILES: ClCC(=O)NC(Cc1c2cc(OCc3ccccc3)ccc2[nH]c1)C(O)=O
• InChI: InChI=1/C20H19ClN2O4/c21-10-19(24)23-18(20(25)26)8-14-11-22-17-7-6-15(9-16(14)17)27-12-13-4-2-1-3-5-13/h1-7,9,11,18,22H,8,10,12H2,(H,23,24)(H,25,26)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=84.3441 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.835 g/mol
• logS: -4.46178
• SlogP: 3.36397
• Reactive groups: 1

Topological Properties

• Globularity: 0.106358
• Sterimol/B1: 3.84474
• Sterimol/B2: 4.12683
• Sterimol/B3: 5.67041
• Sterimol/B4: 7.35873
• Sterimol/L: 17.4529

Surface and Volume Properties

• Accessible surface: 660.772
• Positive charged surface: 353.498
• Negative charged surface: 303.741
• Volume: 351.5
• Hydrophobic surface: 420.267
• Hydrophilic surface: 240.505

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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