MMsINC Database Search


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MMsINC code: MMs02874826

Type: Ionized
Formula: C₁₆H₁₃O₄-

SMILES:

OCc1cc(ccc1)-c1ccc(cc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C16H14O4/c17-10-12-2-1-3-14(8-12)13-6-4-11(5-7-13)9-15(18)16(19)20/h1-8,17H,9-10H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2574 kcal/mol

Physical Properties
Molecular Weight: 269.276 g/mol	logS: -4.20495	SlogP: 0.97377	Reactive groups: 0

Topological Properties
Globularity: 0.0420074	Sterimol/B1: 2.51634	Sterimol/B2: 2.6258	Sterimol/B3: 3.64732
Sterimol/B4: 6.45573	Sterimol/L: 16.4172

Surface and Volume Properties
Accessible surface: 511.874	Positive charged surface: 274.817	Negative charged surface: 231.935	Volume: 259
Hydrophobic surface: 323.974	Hydrophilic surface: 187.9

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:

MMs02874825
PUBCHEM-ZINC02135451