MMsINC Database Search


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MMsINC code: MMs00004397

Type: Neutral
Formula: C₈H₅ClO₄

SMILES:

Clc1cc(C(O)=O)c(cc1)C(O)=O

InChI:

InChI=1/C8H5ClO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8981 kcal/mol

Physical Properties
Molecular Weight: 200.577 g/mol	logS: -2.05797	SlogP: 1.7364	Reactive groups: 0

Topological Properties
Globularity: 0.0296415	Sterimol/B1: 2.39023	Sterimol/B2: 2.87642	Sterimol/B3: 3.38575
Sterimol/B4: 5.47249	Sterimol/L: 10.2895

Surface and Volume Properties
Accessible surface: 351.244	Positive charged surface: 155.843	Negative charged surface: 195.401	Volume: 156.125
Hydrophobic surface: 181.496	Hydrophilic surface: 169.748

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00004398
ACROSORGANICS-ZINC00133154