MMsINC Database Search


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MMsINC code: MMs00020066

Type: Ionized
Formula: C₁₅H₁₃O₄-

SMILES:

O(Cc1ccccc1)c1ccc(OCC(=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6525 kcal/mol

Physical Properties
Molecular Weight: 257.265 g/mol	logS: -3.50983	SlogP: 1.6607	Reactive groups: 0

Topological Properties
Globularity: 0.0523345	Sterimol/B1: 3.47861	Sterimol/B2: 3.62977	Sterimol/B3: 3.66129
Sterimol/B4: 3.88995	Sterimol/L: 17.6227

Surface and Volume Properties
Accessible surface: 509.809	Positive charged surface: 269.015	Negative charged surface: 240.794	Volume: 247
Hydrophobic surface: 397.672	Hydrophilic surface: 112.137

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:

MMs00020065
ALFAAESAR-ZINC00156216