MMsINC Database Search


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MMsINC code: MMs02313012

Type: Neutral
Formula: C₉H₉ClO₂

SMILES:

ClCCC(=O)c1ccc(O)cc1

InChI:

InChI=1/C9H9ClO2/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,11H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5253 kcal/mol

Physical Properties
Molecular Weight: 184.622 g/mol	logS: -1.97504	SlogP: 2.2038	Reactive groups: 1

Topological Properties
Globularity: 0.023738	Sterimol/B1: 2.33045	Sterimol/B2: 2.49464	Sterimol/B3: 2.51366
Sterimol/B4: 5.16215	Sterimol/L: 12.9203

Surface and Volume Properties
Accessible surface: 372.19	Positive charged surface: 190.651	Negative charged surface: 181.54	Volume: 167.75
Hydrophobic surface: 218.445	Hydrophilic surface: 153.745

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.