MMsINC Database Search


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MMsINC code: MMs02693763

Type: Neutral
Formula: C₁₅H₁₁Cl₃O₃

SMILES:

Clc1cc(Cl)ccc1OC(C(Oc1ccc(Cl)cc1)=O)C

InChI:

InChI=1/C15H11Cl3O3/c1-9(20-14-7-4-11(17)8-13(14)18)15(19)21-12-5-2-10(16)3-6-12/h2-9H,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9785 kcal/mol

Physical Properties
Molecular Weight: 345.609 g/mol	logS: -6.10584	SlogP: 5.0197	Reactive groups: 0

Topological Properties
Globularity: 0.061715	Sterimol/B1: 2.09119	Sterimol/B2: 3.81095	Sterimol/B3: 4.13834
Sterimol/B4: 6.2	Sterimol/L: 18.3162

Surface and Volume Properties
Accessible surface: 558.687	Positive charged surface: 210.468	Negative charged surface: 348.219	Volume: 284.75
Hydrophobic surface: 509.774	Hydrophilic surface: 48.913

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.