MMsINC Database Search


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MMsINC code: MMs02486147

Type: Ionized
Formula: C₂₂H₁₉O₄-

SMILES:

O(C)c1ccc(cc1)C(c1ccccc1C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C22H20O4/c1-25-17-11-7-15(8-12-17)21(16-9-13-18(26-2)14-10-16)19-5-3-4-6-20(19)22(23)24/h3-14,21H,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)=101.69 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -5.47433	SlogP: 3.2475	Reactive groups: 0

Topological Properties
Globularity: 0.167287	Sterimol/B1: 2.79254	Sterimol/B2: 4.25868	Sterimol/B3: 4.94768
Sterimol/B4: 8.83998	Sterimol/L: 16.2271

Surface and Volume Properties
Accessible surface: 611.983	Positive charged surface: 382.741	Negative charged surface: 229.242	Volume: 345.125
Hydrophobic surface: 520.785	Hydrophilic surface: 91.198

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

search links for this molecule:

Parent related molecule:

MMs02486146
NCID-ZINC05699204