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MMsINC code: MMs00853710

Type: Ionized
Formula: C₁₉H₂₀NO₄-

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)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7072 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.68862	SlogP: 2.02267	Reactive groups: 0

Topological Properties
Globularity: 0.0389108	Sterimol/B1: 2.55316	Sterimol/B2: 3.91446	Sterimol/B3: 4.59035
Sterimol/B4: 5.4451	Sterimol/L: 19.6406

Surface and Volume Properties
Accessible surface: 595.504	Positive charged surface: 345.995	Negative charged surface: 249.509	Volume: 321
Hydrophobic surface: 473.992	Hydrophilic surface: 121.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00853709
CHEMDIV-ZINC00459417