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MMsINC code: MMs03710145

Type: Ionized
Formula: C₂₃H₁₉O₄-

SMILES:

O(C)c1ccc(cc1COc1ccc(cc1)-c1ccccc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C23H20O4/c1-26-22-13-7-17(8-14-23(24)25)15-20(22)16-27-21-11-9-19(10-12-21)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,24,25)/p-1/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4979 kcal/mol

Physical Properties
Molecular Weight: 359.401 g/mol	logS: -6.41559	SlogP: 3.9707	Reactive groups: 0

Topological Properties
Globularity: 0.0163441	Sterimol/B1: 2.37897	Sterimol/B2: 2.76229	Sterimol/B3: 2.97578
Sterimol/B4: 10.8627	Sterimol/L: 20.0124

Surface and Volume Properties
Accessible surface: 671.534	Positive charged surface: 381.508	Negative charged surface: 285.434	Volume: 357.375
Hydrophobic surface: 553.315	Hydrophilic surface: 118.219

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:

MMs03710144
PUBCHEM-ZINC06406433