MMsINC Database Search


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MMsINC code: MMs00454755

Type: Neutral
Formula: C₉H₉ClO₂

SMILES:

Clc1cc(O)ccc1C(=O)CC

InChI:

InChI=1/C9H9ClO2/c1-2-9(12)7-4-3-6(11)5-8(7)10/h3-5,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7893 kcal/mol

Physical Properties
Molecular Weight: 184.622 g/mol	logS: -2.27126	SlogP: 2.6383	Reactive groups: 0

Topological Properties
Globularity: 0.0244395	Sterimol/B1: 2.38708	Sterimol/B2: 2.433	Sterimol/B3: 3.75858
Sterimol/B4: 5.06276	Sterimol/L: 11.8727

Surface and Volume Properties
Accessible surface: 359.464	Positive charged surface: 196.917	Negative charged surface: 162.548	Volume: 167
Hydrophobic surface: 264.788	Hydrophilic surface: 94.676

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.