ASINEX-ZINC02958472

MMsINC code: MMs00282019

• Type: Ionized
• Formula: C₁₇H₁₉N₂O₄-
• SMILES: O=C(Nc1ccc(cc1)C(=O)N)C1CC(C)=C(CC1C(=O)[O-])C
• InChI: InChI=1/C17H20N2O4/c1-9-7-13(14(17(22)23)8-10(9)2)16(21)19-12-5-3-11(4-6-12)15(18)20/h3-6,13-14H,7-8H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/p-1/t13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=17.1262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.349 g/mol
• logS: -2.68764
• SlogP: 0.8365
• Reactive groups: 0

Topological Properties

• Globularity: 0.0283191
• Sterimol/B1: 2.31896
• Sterimol/B2: 2.52879
• Sterimol/B3: 3.45553
• Sterimol/B4: 7.11689
• Sterimol/L: 17.4349

Surface and Volume Properties

• Accessible surface: 556.924
• Positive charged surface: 333.173
• Negative charged surface: 223.751
• Volume: 296.5
• Hydrophobic surface: 348.841
• Hydrophilic surface: 208.083

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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