MMsINC Database Search


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MMsINC code: MMs03219191

Type: Neutral
Formula: C₈H₇ClO₃

SMILES:

Clc1cc(OC(=O)C)ccc1O

InChI:

InChI=1/C8H7ClO3/c1-5(10)12-6-2-3-8(11)7(9)4-6/h2-4,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4044 kcal/mol

Physical Properties
Molecular Weight: 186.594 g/mol	logS: -2.11074	SlogP: 1.9709	Reactive groups: 0

Topological Properties
Globularity: 0.036082	Sterimol/B1: 2.55452	Sterimol/B2: 3.05773	Sterimol/B3: 3.81009
Sterimol/B4: 4.52974	Sterimol/L: 11.6155

Surface and Volume Properties
Accessible surface: 364.683	Positive charged surface: 176.31	Negative charged surface: 188.373	Volume: 158.875
Hydrophobic surface: 275.371	Hydrophilic surface: 89.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.