MMsINC Database Search


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MMsINC code: MMs00523984

Type: Neutral
Formula: C₁₂H₈Cl₂O₂

SMILES:

Clc1ccc(cc1)C(=O)c1oc(cc1)CCl

InChI:

InChI=1/C12H8Cl2O2/c13-7-10-5-6-11(16-10)12(15)8-1-3-9(14)4-2-8/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4541 kcal/mol

Physical Properties
Molecular Weight: 255.1 g/mol	logS: -4.83531	SlogP: 4.1692	Reactive groups: 1

Topological Properties
Globularity: 0.0164406	Sterimol/B1: 2.2771	Sterimol/B2: 3.39339	Sterimol/B3: 3.56722
Sterimol/B4: 5.38825	Sterimol/L: 12.9759

Surface and Volume Properties
Accessible surface: 448.692	Positive charged surface: 173.736	Negative charged surface: 274.956	Volume: 217.5
Hydrophobic surface: 328.23	Hydrophilic surface: 120.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.