MMsINC Database Search


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MMsINC code: MMs00589177

Type: Neutral
Formula: C₁₉H₁₃ClO₂

SMILES:

Clc1ccccc1C(Oc1ccc(cc1)-c1ccccc1)=O

InChI:

InChI=1/C19H13ClO2/c20-18-9-5-4-8-17(18)19(21)22-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.087 kcal/mol

Physical Properties
Molecular Weight: 308.764 g/mol	logS: -6.65961	SlogP: 5.2262	Reactive groups: 0

Topological Properties
Globularity: 0.0351358	Sterimol/B1: 3.39306	Sterimol/B2: 3.51687	Sterimol/B3: 4.19044
Sterimol/B4: 4.23597	Sterimol/L: 18.4084

Surface and Volume Properties
Accessible surface: 544.652	Positive charged surface: 247.367	Negative charged surface: 287.286	Volume: 290.125
Hydrophobic surface: 523.996	Hydrophilic surface: 20.656

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.