MMsINC Database Search


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MMsINC code: MMs02635726

Type: Neutral
Formula: C₁₅H₁₁Cl₃O₃

SMILES:

Clc1ccc(OCC(Oc2ccc(Cl)cc2Cl)=O)cc1C

InChI:

InChI=1/C15H11Cl3O3/c1-9-6-11(3-4-12(9)17)20-8-15(19)21-14-5-2-10(16)7-13(14)18/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7764 kcal/mol

Physical Properties
Molecular Weight: 345.609 g/mol	logS: -5.9391	SlogP: 4.93962	Reactive groups: 0

Topological Properties
Globularity: 0.0479631	Sterimol/B1: 2.40604	Sterimol/B2: 3.52939	Sterimol/B3: 4.98252
Sterimol/B4: 5.91048	Sterimol/L: 18.4892

Surface and Volume Properties
Accessible surface: 560.729	Positive charged surface: 217.114	Negative charged surface: 343.614	Volume: 286.375
Hydrophobic surface: 521.476	Hydrophilic surface: 39.253

Pharmacophoric Properties
Hydrogen bond donors: 0	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.