CHEMDIV-ZINC05413980

MMsINC code: MMs00996062

• Type: Ionized
• Formula: C₂₀H₂₂NO₄-
• SMILES: O(C)c1ccc(NC(=O)C(Cc2ccc(cc2)C)C(C(=O)[O-])C)cc1
• InChI: InChI=1/C20H23NO4/c1-13-4-6-15(7-5-13)12-18(14(2)20(23)24)19(22)21-16-8-10-17(25-3)11-9-16/h4-11,14,18H,12H2,1-3H3,(H,21,22)(H,23,24)/p-1/t14-,18+/m1/s1

Potential Energy
Epot(MMFF94)=42.3069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.399 g/mol
• logS: -4.0371
• SlogP: 2.18699
• Reactive groups: 0

Topological Properties

• Globularity: 0.0687499
• Sterimol/B1: 2.77845
• Sterimol/B2: 2.86194
• Sterimol/B3: 4.53635
• Sterimol/B4: 6.18843
• Sterimol/L: 19.712

Surface and Volume Properties

• Accessible surface: 611.04
• Positive charged surface: 373.747
• Negative charged surface: 237.293
• Volume: 335
• Hydrophobic surface: 497.127
• Hydrophilic surface: 113.913

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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