MMsINC Database Search


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MMsINC code: MMs02254848

Type: Neutral
Formula: C₈H₅ClO₄

SMILES:

Clc1ccc(cc1C(O)=O)C(O)=O

InChI:

InChI=1/C8H5ClO4/c9-6-2-1-4(7(10)11)3-5(6)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)=33.0099 kcal/mol

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

Topological Properties
Globularity: 1.40144e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09861	Sterimol/B3: 3.34537
Sterimol/B4: 5.18836	Sterimol/L: 10.9877

Surface and Volume Properties
Accessible surface: 346.622	Positive charged surface: 160.696	Negative charged surface: 185.926	Volume: 157.375
Hydrophobic surface: 167.121	Hydrophilic surface: 179.501

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

MMs02254849
NCID-ZINC01601965