MMsINC Database Search


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MMsINC code: MMs02875279

Type: Ionized
Formula: C₁₇H₁₅O₄-

SMILES:

OCCc1ccccc1-c1ccccc1CC(=O)C(=O)[O-]

InChI:

InChI=1/C17H16O4/c18-10-9-12-5-1-3-7-14(12)15-8-4-2-6-13(15)11-16(19)17(20)21/h1-8,18H,9-11H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8039 kcal/mol

Physical Properties
Molecular Weight: 283.303 g/mol	logS: -4.26642	SlogP: 0.74984	Reactive groups: 0

Topological Properties
Globularity: 0.349702	Sterimol/B1: 2.4999	Sterimol/B2: 3.02102	Sterimol/B3: 5.02503
Sterimol/B4: 9.12054	Sterimol/L: 11.7248

Surface and Volume Properties
Accessible surface: 497.606	Positive charged surface: 272.133	Negative charged surface: 225.197	Volume: 274.5
Hydrophobic surface: 335.949	Hydrophilic surface: 161.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02875278
PUBCHEM-ZINC02136161