MMsINC Database Search


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MMsINC code: MMs01590994

Type: Neutral
Formula: C₁₅H₁₁ClO₂

SMILES:

Clc1cc(ccc1)\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C15H11ClO2/c16-13-3-1-2-11(10-13)4-9-15(18)12-5-7-14(17)8-6-12/h1-10,17H/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2937 kcal/mol

Physical Properties
Molecular Weight: 258.704 g/mol	logS: -4.33585	SlogP: 3.9417	Reactive groups: 1

Topological Properties
Globularity: 0.00155669	Sterimol/B1: 2.097	Sterimol/B2: 2.24805	Sterimol/B3: 3.87442
Sterimol/B4: 5.83634	Sterimol/L: 15.2143

Surface and Volume Properties
Accessible surface: 484.051	Positive charged surface: 206.453	Negative charged surface: 277.598	Volume: 242.125
Hydrophobic surface: 398.113	Hydrophilic surface: 85.938

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.