MMsINC Database Search


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MMsINC code: MMs01380340

Type: Neutral
Formula: C₁₄H₉Cl₃O₃

SMILES:

Clc1ccc(Cl)cc1OC(=O)COc1ccccc1Cl

InChI:

InChI=1/C14H9Cl3O3/c15-9-5-6-11(17)13(7-9)20-14(18)8-19-12-4-2-1-3-10(12)16/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5531 kcal/mol

Physical Properties
Molecular Weight: 331.582 g/mol	logS: -5.77863	SlogP: 4.6312	Reactive groups: 0

Topological Properties
Globularity: 0.0618729	Sterimol/B1: 2.42013	Sterimol/B2: 4.28632	Sterimol/B3: 5.00592
Sterimol/B4: 5.95057	Sterimol/L: 16.2593

Surface and Volume Properties
Accessible surface: 538.136	Positive charged surface: 199.276	Negative charged surface: 338.86	Volume: 269.625
Hydrophobic surface: 503.071	Hydrophilic surface: 35.065

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.