MMsINC Database Search


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MMsINC code: MMs00837936

Type: Ionized
Formula: C₁₂H₉O₅-

SMILES:

O1c2c(cc(OCC(=O)[O-])cc2)C(=CC1=O)C

InChI:

InChI=1/C12H10O5/c1-7-4-12(15)17-10-3-2-8(5-9(7)10)16-6-11(13)14/h2-5H,6H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5219 kcal/mol

Physical Properties
Molecular Weight: 233.199 g/mol	logS: -3.40807	SlogP: 0.1376	Reactive groups: 0

Topological Properties
Globularity: 0.0240493	Sterimol/B1: 1.969	Sterimol/B2: 2.44151	Sterimol/B3: 3.12831
Sterimol/B4: 6.99327	Sterimol/L: 13.9868

Surface and Volume Properties
Accessible surface: 430.338	Positive charged surface: 214.309	Negative charged surface: 216.029	Volume: 205.5
Hydrophobic surface: 257.367	Hydrophilic surface: 172.971

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:

MMs00837935
CHEMDIV-ZINC00196344