MMsINC Database Search


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MMsINC code: MMs03262463

Type: Neutral
Formula: C₉H₉ClO₃

SMILES:

Clc1cc(C(=O)CC)c(O)cc1O

InChI:

InChI=1/C9H9ClO3/c1-2-7(11)5-3-6(10)9(13)4-8(5)12/h3-4,12-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3424 kcal/mol

Physical Properties
Molecular Weight: 200.621 g/mol	logS: -1.90931	SlogP: 2.3439	Reactive groups: 0

Topological Properties
Globularity: 0.0279922	Sterimol/B1: 2.42118	Sterimol/B2: 2.49537	Sterimol/B3: 4.45684
Sterimol/B4: 4.89762	Sterimol/L: 11.8737

Surface and Volume Properties
Accessible surface: 382.145	Positive charged surface: 210.814	Negative charged surface: 171.331	Volume: 173.75
Hydrophobic surface: 244.859	Hydrophilic surface: 137.286

Pharmacophoric Properties
Hydrogen bond donors: 2	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.