MMsINC Database Search


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MMsINC code: MMs00047507

Type: Ionized
Formula: C₁₀H₈O₅-2

SMILES:

Oc1ccccc1C(CC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C10H10O5/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7,11H,5H2,(H,12,13)(H,14,15)/p-2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1124 kcal/mol

Physical Properties
Molecular Weight: 208.169 g/mol	logS: -1.32702	SlogP: -1.6343	Reactive groups: 0

Topological Properties
Globularity: 0.200763	Sterimol/B1: 2.88703	Sterimol/B2: 3.50067	Sterimol/B3: 4.734
Sterimol/B4: 5.06227	Sterimol/L: 10.5439

Surface and Volume Properties
Accessible surface: 368.533	Positive charged surface: 157.573	Negative charged surface: 210.96	Volume: 176.5
Hydrophobic surface: 188.465	Hydrophilic surface: 180.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs00047506
APOLLO-ZINC00164269