IBS-ZINC02311304

MMsINC code: MMs01829520

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=86.9101 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: 0.117077
• Sterimol/B1: 3.26809
• Sterimol/B2: 3.99885
• Sterimol/B3: 6.28559
• Sterimol/B4: 7.08458
• Sterimol/L: 16.2209

Surface and Volume Properties

• Accessible surface: 645.823
• Positive charged surface: 336.331
• Negative charged surface: 306.799
• Volume: 352
• Hydrophobic surface: 401.082
• Hydrophilic surface: 244.741

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