ASINEX-ZINC00790603

MMsINC code: MMs00164759

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₄
• SMILES: O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(cc1)CC
• InChI: InChI=1/C21H22N2O4/c1-2-14-7-9-16(10-8-14)27-13-20(24)23-19(21(25)26)11-15-12-22-18-6-4-3-5-17(15)18/h3-10,12,19,22H,2,11,13H2,1H3,(H,23,24)(H,25,26)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=81.6292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.417 g/mol
• logS: -4.71208
• SlogP: 2.92114
• Reactive groups: 0

Topological Properties

• Globularity: 0.0737785
• Sterimol/B1: 3.99391
• Sterimol/B2: 4.09992
• Sterimol/B3: 4.35334
• Sterimol/B4: 8.12618
• Sterimol/L: 17.8915

Surface and Volume Properties

• Accessible surface: 661.888
• Positive charged surface: 398.976
• Negative charged surface: 259.76
• Volume: 354.25
• Hydrophobic surface: 468.785
• Hydrophilic surface: 193.103

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