IBS-ZINC05425118

MMsINC code: MMs01946161

• Type: Neutral
• Formula: C₁₄H₁₆N₂O₄
• SMILES: OC(C(NC(=O)Cc1c2c([nH]c1)cccc2)C(O)=O)C
• InChI: InChI=1/C14H16N2O4/c1-8(17)13(14(19)20)16-12(18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,13,15,17H,6H2,1H3,(H,16,18)(H,19,20)/t8-,13-/m0/s1

Potential Energy
Epot(MMFF94)=63.3602 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.292 g/mol
• logS: -2.00289
• SlogP: 0.66057
• Reactive groups: 0

Topological Properties

• Globularity: 0.0902138
• Sterimol/B1: 2.40274
• Sterimol/B2: 2.4495
• Sterimol/B3: 4.71229
• Sterimol/B4: 6.44962
• Sterimol/L: 14.2368

Surface and Volume Properties

• Accessible surface: 495.196
• Positive charged surface: 304.225
• Negative charged surface: 187.076
• Volume: 255.875
• Hydrophobic surface: 285.368
• Hydrophilic surface: 209.828

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