MMsINC Database Search


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MMsINC code: MMs02547043

Type: Ionized
Formula: C₁₅H₁₁O₄-

SMILES:

O1c2cc(ccc2OC1)-c1ccccc1CC(=O)[O-]

InChI:

InChI=1/C15H12O4/c16-15(17)8-10-3-1-2-4-12(10)11-5-6-13-14(7-11)19-9-18-13/h1-7H,8-9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0493 kcal/mol

Physical Properties
Molecular Weight: 255.249 g/mol	logS: -4.05768	SlogP: 1.37467	Reactive groups: 0

Topological Properties
Globularity: 0.110876	Sterimol/B1: 2.63585	Sterimol/B2: 3.4397	Sterimol/B3: 3.95665
Sterimol/B4: 6.25969	Sterimol/L: 13.253

Surface and Volume Properties
Accessible surface: 448.71	Positive charged surface: 251.923	Negative charged surface: 195.7	Volume: 233.75
Hydrophobic surface: 319.977	Hydrophilic surface: 128.733

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:

MMs02547042
OAKWOOD-ZINC02581018