MMsINC Database Search


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MMsINC code: MMs02713760

Type: Neutral
Formula: C₁₅H₁₁Cl₃O₃

SMILES:

Clc1cccc(Cl)c1COc1c(OC)cc(cc1Cl)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1126 kcal/mol

Physical Properties
Molecular Weight: 345.609 g/mol	logS: -5.46252	SlogP: 5.3133	Reactive groups: 1

Topological Properties
Globularity: 0.0193239	Sterimol/B1: 2.36105	Sterimol/B2: 2.41348	Sterimol/B3: 2.94362
Sterimol/B4: 8.19442	Sterimol/L: 15.208

Surface and Volume Properties
Accessible surface: 511.876	Positive charged surface: 258.676	Negative charged surface: 253.2	Volume: 284.5
Hydrophobic surface: 435.845	Hydrophilic surface: 76.031

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.