IBS-ZINC05428474

MMsINC code: MMs01946843

• 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)=53.3738 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: 0.0646617
• Sterimol/B1: 2.47218
• Sterimol/B2: 2.90892
• Sterimol/B3: 4.74645
• Sterimol/B4: 6.29309
• Sterimol/L: 15.8948

Surface and Volume Properties

• Accessible surface: 530.796
• Positive charged surface: 328.564
• Negative charged surface: 197.474
• Volume: 271.875
• Hydrophobic surface: 306.246
• Hydrophilic surface: 224.55

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