MMsINC Database Search


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MMsINC code: MMs03537180

Type: Neutral
Formula: C₈H₅ClO₄

SMILES:

Clc1cc(C(O)=O)c(O)c(c1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0734 kcal/mol

Physical Properties
Molecular Weight: 200.577 g/mol	logS: -1.73273	SlogP: 1.5563	Reactive groups: 1

Topological Properties
Globularity: 0.00747892	Sterimol/B1: 2.16078	Sterimol/B2: 2.18766	Sterimol/B3: 4.55619
Sterimol/B4: 5.11795	Sterimol/L: 11.0666

Surface and Volume Properties
Accessible surface: 350.135	Positive charged surface: 165.832	Negative charged surface: 184.303	Volume: 156.75
Hydrophobic surface: 163.976	Hydrophilic surface: 186.159

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03537181
PUBCHEM-ZINC06091198