IBS-ZINC05428478

MMsINC code: MMs01946847

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₄
• SMILES: OC(C(NC(=O)CCc1c2c([nH]c1)cccc2)C(O)=O)C
• InChI: InChI=1/C15H18N2O4/c1-9(18)14(15(20)21)17-13(19)7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,14,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/t9-,14+/m0/s1

Potential Energy
Epot(MMFF94)=49.0469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.319 g/mol
• logS: -1.88481
• SlogP: 1.05067
• Reactive groups: 0

Topological Properties

• Globularity: 0.053316
• Sterimol/B1: 2.54889
• Sterimol/B2: 2.77327
• Sterimol/B3: 3.89328
• Sterimol/B4: 6.2551
• Sterimol/L: 15.544

Surface and Volume Properties

• Accessible surface: 530.889
• Positive charged surface: 326.385
• Negative charged surface: 199.942
• Volume: 271.75
• Hydrophobic surface: 309.874
• Hydrophilic surface: 221.015

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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