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MMsINC code: MMs02322316

Type: Ionized
Formula: C₁₉H₁₈O₄-2

SMILES:

O=C([O-])C(C(C)c1ccccc1)(CC(=O)[O-])c1ccccc1C

InChI:

InChI=1/C19H20O4/c1-13-8-6-7-11-16(13)19(18(22)23,12-17(20)21)14(2)15-9-4-3-5-10-15/h3-11,14H,12H2,1-2H3,(H,20,21)(H,22,23)/p-2/t14-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.231 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.38204	SlogP: 0.92642	Reactive groups: 0

Topological Properties
Globularity: 0.217823	Sterimol/B1: 2.23003	Sterimol/B2: 4.76844	Sterimol/B3: 4.98443
Sterimol/B4: 6.65857	Sterimol/L: 14.4649

Surface and Volume Properties
Accessible surface: 506.47	Positive charged surface: 254.331	Negative charged surface: 252.139	Volume: 304.625
Hydrophobic surface: 379.505	Hydrophilic surface: 126.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs02322315
NCID-ZINC01689910