MMsINC Database Search


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MMsINC code: MMs00044721

Type: Neutral
Formula: C₉H₈Cl₂O₂

SMILES:

Clc1cc(Cl)cc(C(=O)CC)c1O

InChI:

InChI=1/C9H8Cl2O2/c1-2-8(12)6-3-5(10)4-7(11)9(6)13/h3-4,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5195 kcal/mol

Physical Properties
Molecular Weight: 219.067 g/mol	logS: -3.00555	SlogP: 3.2917	Reactive groups: 0

Topological Properties
Globularity: 0.0276055	Sterimol/B1: 2.40799	Sterimol/B2: 2.43563	Sterimol/B3: 4.14503
Sterimol/B4: 5.33069	Sterimol/L: 11.7091

Surface and Volume Properties
Accessible surface: 387.615	Positive charged surface: 170.709	Negative charged surface: 216.907	Volume: 183.375
Hydrophobic surface: 303.04	Hydrophilic surface: 84.575

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.