MMsINC Database Search


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MMsINC code: MMs02672773

Type: Neutral
Formula: C₈H₉ClO₂

SMILES:

Clc1cc(CO)c(OC)cc1

InChI:

InChI=1/C8H9ClO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9866 kcal/mol

Physical Properties
Molecular Weight: 172.611 g/mol	logS: -1.94057	SlogP: 2.1073	Reactive groups: 0

Topological Properties
Globularity: 0.0368921	Sterimol/B1: 2.37403	Sterimol/B2: 2.37633	Sterimol/B3: 2.61642
Sterimol/B4: 6.63084	Sterimol/L: 9.40798

Surface and Volume Properties
Accessible surface: 357.897	Positive charged surface: 219.645	Negative charged surface: 138.251	Volume: 155.75
Hydrophobic surface: 298.671	Hydrophilic surface: 59.226

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.