MMsINC Database Search


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MMsINC code: MMs00493145

Type: Neutral
Formula: C₁₆H₁₅ClO₃

SMILES:

Clc1ccccc1COc1ccc(cc1OCC)C=O

InChI:

InChI=1/C16H15ClO3/c1-2-19-16-9-12(10-18)7-8-15(16)20-11-13-5-3-4-6-14(13)17/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9588 kcal/mol

Physical Properties
Molecular Weight: 290.746 g/mol	logS: -4.32115	SlogP: 4.3966	Reactive groups: 1

Topological Properties
Globularity: 0.0114579	Sterimol/B1: 2.1258	Sterimol/B2: 2.37711	Sterimol/B3: 2.37854
Sterimol/B4: 9.00533	Sterimol/L: 14.7971

Surface and Volume Properties
Accessible surface: 534.284	Positive charged surface: 300.676	Negative charged surface: 233.608	Volume: 273.875
Hydrophobic surface: 443.413	Hydrophilic surface: 90.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.