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MMsINC code: MMs00830203

Type: Ionized
Formula: C₁₀H₅O₅-

SMILES:

O1c2cc(O)ccc2C=C(C(=O)[O-])C1=O

InChI:

InChI=1/C10H6O5/c11-6-2-1-5-3-7(9(12)13)10(14)15-8(5)4-6/h1-4,11H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.478 kcal/mol

Physical Properties
Molecular Weight: 205.145 g/mol	logS: -2.67493	SlogP: -0.5555	Reactive groups: 0

Topological Properties
Globularity: 0.0167582	Sterimol/B1: 2.5355	Sterimol/B2: 2.85389	Sterimol/B3: 2.89663
Sterimol/B4: 5.76623	Sterimol/L: 12.0021

Surface and Volume Properties
Accessible surface: 365.823	Positive charged surface: 158.481	Negative charged surface: 207.342	Volume: 166
Hydrophobic surface: 164.477	Hydrophilic surface: 201.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00830202
CHEMDIV-ZINC00058026