MMsINC Database Search


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MMsINC code: MMs02698073

Type: Neutral
Formula: C₁₅H₁₃Cl₃O

SMILES:

Clc1c(cc(OCc2c(Cl)cccc2Cl)cc1C)C

InChI:

InChI=1/C15H13Cl3O/c1-9-6-11(7-10(2)15(9)18)19-8-12-13(16)4-3-5-14(12)17/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.86 kcal/mol

Physical Properties
Molecular Weight: 315.627 g/mol	logS: -5.72697	SlogP: 6.10904	Reactive groups: 0

Topological Properties
Globularity: 0.0841691	Sterimol/B1: 2.31732	Sterimol/B2: 4.74111	Sterimol/B3: 4.75052
Sterimol/B4: 7.1209	Sterimol/L: 15.317

Surface and Volume Properties
Accessible surface: 520.786	Positive charged surface: 217.481	Negative charged surface: 303.305	Volume: 274.125
Hydrophobic surface: 512.877	Hydrophilic surface: 7.909

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.