MMsINC Database Search


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MMsINC code: MMs03541213

Type: Ionized
Formula: C₁₃H₉O₃-

SMILES:

O=C(c1ccccc1C(=O)[O-])C1C=CC=C1

InChI:

InChI=1/C13H10O3/c14-12(9-5-1-2-6-9)10-7-3-4-8-11(10)13(15)16/h1-9H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.891 kcal/mol

Physical Properties
Molecular Weight: 213.212 g/mol	logS: -2.8366	SlogP: 0.975	Reactive groups: 0

Topological Properties
Globularity: 0.0813187	Sterimol/B1: 2.45425	Sterimol/B2: 3.17511	Sterimol/B3: 3.48133
Sterimol/B4: 6.54919	Sterimol/L: 12.452

Surface and Volume Properties
Accessible surface: 400.293	Positive charged surface: 181.954	Negative charged surface: 218.339	Volume: 201.625
Hydrophobic surface: 277.331	Hydrophilic surface: 122.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03541212
PUBCHEM-ZINC06095152