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MMsINC code: MMs00847032

Type: Ionized
Formula: C₂₂H₂₀NO₃-

SMILES:

O(Cc1ccccc1)c1cc(ccc1)CNc1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C22H21NO3/c24-22(25)14-17-9-11-20(12-10-17)23-15-19-7-4-8-21(13-19)26-16-18-5-2-1-3-6-18/h1-13,23H,14-16H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7082 kcal/mol

Physical Properties
Molecular Weight: 346.406 g/mol	logS: -5.05884	SlogP: 3.70287	Reactive groups: 0

Topological Properties
Globularity: 0.053568	Sterimol/B1: 2.49873	Sterimol/B2: 3.49538	Sterimol/B3: 3.99272
Sterimol/B4: 9.15499	Sterimol/L: 18.3017

Surface and Volume Properties
Accessible surface: 657.574	Positive charged surface: 367.724	Negative charged surface: 289.849	Volume: 347.875
Hydrophobic surface: 547.002	Hydrophilic surface: 110.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs00847031
CHEMDIV-ZINC00258753