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MMsINC code: MMs02874269

Type: Ionized
Formula: C₁₇H₁₅O₄-

SMILES:

O(CC)c1ccc(cc1)-c1ccc(cc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C17H16O4/c1-2-21-15-9-7-14(8-10-15)13-5-3-12(4-6-13)11-16(18)17(19)20/h3-10H,2,11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6924 kcal/mol

Physical Properties
Molecular Weight: 283.303 g/mol	logS: -4.81152	SlogP: 1.61377	Reactive groups: 0

Topological Properties
Globularity: 0.0306525	Sterimol/B1: 2.92495	Sterimol/B2: 3.31162	Sterimol/B3: 3.51217
Sterimol/B4: 4.32415	Sterimol/L: 18.8642

Surface and Volume Properties
Accessible surface: 545.2	Positive charged surface: 306.144	Negative charged surface: 234.878	Volume: 277.75
Hydrophobic surface: 388.55	Hydrophilic surface: 156.65

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:

MMs02874268
PUBCHEM-ZINC02127815