ASINEX-ZINC05002939

MMsINC code: MMs00432405

• Type: Ionized
• Formula: C₂₁H₁₉O₄-
• SMILES: O(C(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)[O-])cccc3)C(C)C
• InChI: InChI=1/C21H20O4/c1-11(2)25-21(24)19-17-14-9-5-3-7-12(14)16(18(19)20(22)23)13-8-4-6-10-15(13)17/h3-11,16-19H,1-2H3,(H,22,23)/p-1/t16-,17+,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=68.8771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.379 g/mol
• logS: -4.07504
• SlogP: 2.2113
• Reactive groups: 0

Topological Properties

• Globularity: 0.250755
• Sterimol/B1: 3.81246
• Sterimol/B2: 4.61632
• Sterimol/B3: 5.3685
• Sterimol/B4: 6.41031
• Sterimol/L: 14.0183

Surface and Volume Properties

• Accessible surface: 564.945
• Positive charged surface: 322.966
• Negative charged surface: 241.979
• Volume: 324.25
• Hydrophobic surface: 440.662
• Hydrophilic surface: 124.283

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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