MMsINC Database Search


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MMsINC code: MMs02196113

Type: Neutral
Formula: C₉H₉ClO₃

SMILES:

Clc1cc(C(=O)C)c(O)c(c1)CO

InChI:

InChI=1/C9H9ClO3/c1-5(12)8-3-7(10)2-6(4-11)9(8)13/h2-3,11,13H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3744 kcal/mol

Physical Properties
Molecular Weight: 200.621 g/mol	logS: -1.84051	SlogP: 2.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0263793	Sterimol/B1: 2.40321	Sterimol/B2: 2.43937	Sterimol/B3: 3.68216
Sterimol/B4: 5.99965	Sterimol/L: 11.8466

Surface and Volume Properties
Accessible surface: 375.197	Positive charged surface: 201.604	Negative charged surface: 173.593	Volume: 174.375
Hydrophobic surface: 249.749	Hydrophilic surface: 125.448

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.