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MMsINC code: MMs00853711

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC)c1ccc(NC(=O)C(Cc2ccccc2)CC(O)=O)cc1

InChI:

InChI=1/C19H21NO4/c1-2-24-17-10-8-16(9-11-17)20-19(23)15(13-18(21)22)12-14-6-4-3-5-7-14/h3-11,15H,2,12-13H2,1H3,(H,20,23)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4151 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.42817	SlogP: 3.35737	Reactive groups: 0

Topological Properties
Globularity: 0.0420076	Sterimol/B1: 2.92823	Sterimol/B2: 3.97548	Sterimol/B3: 4.25416
Sterimol/B4: 5.54614	Sterimol/L: 19.7995

Surface and Volume Properties
Accessible surface: 593.967	Positive charged surface: 365.542	Negative charged surface: 228.425	Volume: 320.25
Hydrophobic surface: 461.171	Hydrophilic surface: 132.796

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00853712
CHEMDIV-ZINC00459418