MMsINC Database Search


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MMsINC code: MMs02365748

Type: Neutral
Formula: C₈H₉ClO₂

SMILES:

Clc1c(C)c(O)cc(C)c1O

InChI:

InChI=1/C8H9ClO2/c1-4-3-6(10)5(2)7(9)8(4)11/h3,10-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2122 kcal/mol

Physical Properties
Molecular Weight: 172.611 g/mol	logS: -1.71621	SlogP: 2.36804	Reactive groups: 0

Topological Properties
Globularity: 0.0413984	Sterimol/B1: 2.3869	Sterimol/B2: 2.49905	Sterimol/B3: 3.44213
Sterimol/B4: 5.40035	Sterimol/L: 9.65024

Surface and Volume Properties
Accessible surface: 342.658	Positive charged surface: 191.287	Negative charged surface: 151.371	Volume: 154.375
Hydrophobic surface: 261.046	Hydrophilic surface: 81.612

Pharmacophoric Properties
Hydrogen bond donors: 2	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.