MMsINC Database Search


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MMsINC code: MMs02533804

Type: Ionized
Formula: C₁₅H₁₃O₄-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1cc(ccc1)CO

InChI:

InChI=1/C15H14O4/c16-9-12-2-1-3-14(8-12)19-10-11-4-6-13(7-5-11)15(17)18/h1-8,16H,9-10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.447 kcal/mol

Physical Properties
Molecular Weight: 257.265 g/mol	logS: -3.20403	SlogP: 1.6542	Reactive groups: 0

Topological Properties
Globularity: 0.0614538	Sterimol/B1: 2.4847	Sterimol/B2: 3.58586	Sterimol/B3: 3.69411
Sterimol/B4: 5.94886	Sterimol/L: 16.1541

Surface and Volume Properties
Accessible surface: 504.932	Positive charged surface: 276.013	Negative charged surface: 228.919	Volume: 245.625
Hydrophobic surface: 346.586	Hydrophilic surface: 158.346

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:

MMs02533803
NIH-ZINC04278467