MMsINC Database Search


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MMsINC code: MMs03284330

Type: Ionized
Formula: C₁₅H₁₃O₃-

SMILES:

Oc1ccccc1C(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H14O3/c16-14-9-5-4-8-12(14)13(10-15(17)18)11-6-2-1-3-7-11/h1-9,13,16H,10H2,(H,17,18)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0806 kcal/mol

Physical Properties
Molecular Weight: 241.266 g/mol	logS: -2.83863	SlogP: 1.6641	Reactive groups: 0

Topological Properties
Globularity: 0.231293	Sterimol/B1: 3.40766	Sterimol/B2: 3.53981	Sterimol/B3: 3.86593
Sterimol/B4: 6.73547	Sterimol/L: 12.063

Surface and Volume Properties
Accessible surface: 449.571	Positive charged surface: 227.828	Negative charged surface: 221.743	Volume: 234.375
Hydrophobic surface: 347.595	Hydrophilic surface: 101.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03284329
PUBCHEM-ZINC05489135