MMsINC Database Search


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MMsINC code: MMs02813270

Type: Ionized
Formula: C₁₁H₈NO₄-

SMILES:

Oc1cc2c([nH]cc2CC(=O)C(=O)[O-])cc1

InChI:

InChI=1/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5935 kcal/mol

Physical Properties
Molecular Weight: 218.188 g/mol	logS: -1.9355	SlogP: -0.26503	Reactive groups: 0

Topological Properties
Globularity: 0.0670566	Sterimol/B1: 3.00159	Sterimol/B2: 3.47428	Sterimol/B3: 3.94396
Sterimol/B4: 5.70245	Sterimol/L: 11.5787

Surface and Volume Properties
Accessible surface: 404.24	Positive charged surface: 192.638	Negative charged surface: 207.895	Volume: 190
Hydrophobic surface: 181.287	Hydrophilic surface: 222.953

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02813269
PUBCHEM-ZINC01530252