MMsINC Database Search


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MMsINC code: MMs02546541

Type: Neutral
Formula: C₉H₉ClO₃

SMILES:

ClC(=O)c1cccc(OC)c1OC

InChI:

InChI=1/C9H9ClO3/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9829 kcal/mol

Physical Properties
Molecular Weight: 200.621 g/mol	logS: -2.61179	SlogP: 2.0828	Reactive groups: 1

Topological Properties
Globularity: 0.0529692	Sterimol/B1: 2.30014	Sterimol/B2: 2.66168	Sterimol/B3: 4.4564
Sterimol/B4: 5.28651	Sterimol/L: 11.4877

Surface and Volume Properties
Accessible surface: 376.598	Positive charged surface: 229.2	Negative charged surface: 147.398	Volume: 177.5
Hydrophobic surface: 264.819	Hydrophilic surface: 111.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.