IBS-ZINC05428482

MMsINC code: MMs01946849

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=53.5593 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: 0.0464108
• Sterimol/B1: 2.70133
• Sterimol/B2: 2.71185
• Sterimol/B3: 3.69777
• Sterimol/B4: 6.28126
• Sterimol/L: 15.6971

Surface and Volume Properties

• Accessible surface: 534.217
• Positive charged surface: 334.873
• Negative charged surface: 194.782
• Volume: 273.375
• Hydrophobic surface: 309.345
• Hydrophilic surface: 224.872

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