MMsINC Database Search


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MMsINC code: MMs02586896

Type: Neutral
Formula: C₈H₇ClO₄

SMILES:

ClCC(=O)c1ccc(O)c(O)c1O

InChI:

InChI=1/C8H7ClO4/c9-3-6(11)4-1-2-5(10)8(13)7(4)12/h1-2,10,12-13H,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7664 kcal/mol

Physical Properties
Molecular Weight: 202.593 g/mol	logS: -1.36922	SlogP: 1.2249	Reactive groups: 1

Topological Properties
Globularity: 0.0267873	Sterimol/B1: 2.33861	Sterimol/B2: 2.5114	Sterimol/B3: 2.96709
Sterimol/B4: 5.40581	Sterimol/L: 11.8281

Surface and Volume Properties
Accessible surface: 363.949	Positive charged surface: 190.966	Negative charged surface: 172.983	Volume: 164.5
Hydrophobic surface: 131.162	Hydrophilic surface: 232.787

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: no related molecules available.