MMsINC Database Search


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MMsINC code: MMs02713551

Type: Ionized
Formula: C₂₂H₁₈NO₃-

SMILES:

O=C(Nc1ccc(cc1)CC(=O)[O-])C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19NO3/c24-20(25)15-16-11-13-19(14-12-16)23-22(26)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15H2,(H,23,26)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9911 kcal/mol

Physical Properties
Molecular Weight: 344.39 g/mol	logS: -5.35012	SlogP: 2.74957	Reactive groups: 0

Topological Properties
Globularity: 0.0983551	Sterimol/B1: 2.48685	Sterimol/B2: 3.4025	Sterimol/B3: 4.21415
Sterimol/B4: 9.32074	Sterimol/L: 16.0315

Surface and Volume Properties
Accessible surface: 626.837	Positive charged surface: 321.984	Negative charged surface: 304.852	Volume: 342.625
Hydrophobic surface: 513.488	Hydrophilic surface: 113.349

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

search links for this molecule:

Parent related molecule:

MMs02713550
PUBCHEM-ZINC00614221