MMsINC Database Search


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MMsINC code: MMs02161259

Type: Neutral
Formula: C₁₅H₁₀Cl₄O₃

SMILES:

Clc1cc(Cl)ccc1OC(C(Oc1ccc(Cl)cc1Cl)=O)C

InChI:

InChI=1/C15H10Cl4O3/c1-8(21-13-4-2-9(16)6-11(13)18)15(20)22-14-5-3-10(17)7-12(14)19/h2-8H,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6178 kcal/mol

Physical Properties
Molecular Weight: 380.054 g/mol	logS: -6.84013	SlogP: 5.6731	Reactive groups: 0

Topological Properties
Globularity: 0.0734858	Sterimol/B1: 2.01216	Sterimol/B2: 4.14553	Sterimol/B3: 4.6407
Sterimol/B4: 6.06343	Sterimol/L: 18.3207

Surface and Volume Properties
Accessible surface: 577.656	Positive charged surface: 182.716	Negative charged surface: 394.94	Volume: 302.125
Hydrophobic surface: 531.971	Hydrophilic surface: 45.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.