MMsINC Database Search


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MMsINC code: MMs00547462

Type: Ionized
Formula: C₂₂H₁₉O₄-

SMILES:

O(C)c1cc(ccc1OC)C(C(=O)[O-])(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20O4/c1-25-19-14-13-18(15-20(19)26-2)22(21(23)24,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15H,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.269 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -5.06188	SlogP: 2.7881	Reactive groups: 0

Topological Properties
Globularity: 0.224263	Sterimol/B1: 3.28685	Sterimol/B2: 3.98908	Sterimol/B3: 5.80022
Sterimol/B4: 7.8264	Sterimol/L: 13.1212

Surface and Volume Properties
Accessible surface: 586.89	Positive charged surface: 377.796	Negative charged surface: 209.093	Volume: 345.125
Hydrophobic surface: 519.172	Hydrophilic surface: 67.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00547461
CHEMBLOCK-ZINC04342561