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MMsINC code: MMs02254007

Type: Ionized
Formula: C₁₉H₁₈O₄-2

SMILES:

O=C([O-])C(C(Cc1ccccc1C)c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C19H20O4/c1-13-7-5-6-10-15(13)11-16(14-8-3-2-4-9-14)17(19(22)23)12-18(20)21/h2-10,16-17H,11-12H2,1H3,(H,20,21)(H,22,23)/p-2/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.62 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.06219	SlogP: 0.82739	Reactive groups: 0

Topological Properties
Globularity: 0.306388	Sterimol/B1: 3.13132	Sterimol/B2: 3.88316	Sterimol/B3: 5.53558
Sterimol/B4: 7.80201	Sterimol/L: 11.8042

Surface and Volume Properties
Accessible surface: 524.905	Positive charged surface: 256.963	Negative charged surface: 267.942	Volume: 305.875
Hydrophobic surface: 380.708	Hydrophilic surface: 144.197

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:

MMs02254006
NCID-ZINC01600918