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MMsINC code: MMs00926216

Type: Ionized
Formula: C₁₉H₂₀NO₅-

SMILES:

O(C)c1ccc(cc1)CC(CC(=O)[O-])C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C19H21NO5/c1-24-16-7-3-13(4-8-16)11-14(12-18(21)22)19(23)20-15-5-9-17(25-2)10-6-15/h3-10,14H,11-12H2,1-2H3,(H,20,23)(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1072 kcal/mol

Physical Properties
Molecular Weight: 342.371 g/mol	logS: -3.41179	SlogP: 1.64117	Reactive groups: 0

Topological Properties
Globularity: 0.0481307	Sterimol/B1: 3.53461	Sterimol/B2: 3.9253	Sterimol/B3: 4.07818
Sterimol/B4: 4.46917	Sterimol/L: 21.065

Surface and Volume Properties
Accessible surface: 606.754	Positive charged surface: 390.565	Negative charged surface: 216.19	Volume: 332.125
Hydrophobic surface: 485.447	Hydrophilic surface: 121.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00926215
CHEMDIV-ZINC04101462