MMsINC Database Search


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MMsINC code: MMs00274065

Type: Ionized
Formula: C₁₀H₆ClO₄-

SMILES:

Clc1cc(OC)c2oc(cc2c1)C(=O)[O-]

InChI:

InChI=1/C10H7ClO4/c1-14-7-4-6(11)2-5-3-8(10(12)13)15-9(5)7/h2-4H,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5484 kcal/mol

Physical Properties
Molecular Weight: 225.607 g/mol	logS: -3.99765	SlogP: 1.4583	Reactive groups: 0

Topological Properties
Globularity: 0.0116406	Sterimol/B1: 2.38769	Sterimol/B2: 2.38951	Sterimol/B3: 2.80971
Sterimol/B4: 7.29089	Sterimol/L: 11.6097

Surface and Volume Properties
Accessible surface: 395.186	Positive charged surface: 175.214	Negative charged surface: 214.149	Volume: 183.5
Hydrophobic surface: 282.031	Hydrophilic surface: 113.155

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:

MMs00274064
ASINEX-ZINC02506905