MMsINC Database Search


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MMsINC code: MMs02104196

Type: Neutral
Formula: C₁₇H₁₃Cl₃O₃

SMILES:

Clc1cc(Cl)ccc1C(CC(=O)c1ccc(Cl)cc1)C(OC)=O

InChI:

InChI=1/C17H13Cl3O3/c1-23-17(22)14(13-7-6-12(19)8-15(13)20)9-16(21)10-2-4-11(18)5-3-10/h2-8,14H,9H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8049 kcal/mol

Physical Properties
Molecular Weight: 371.647 g/mol	logS: -5.88668	SlogP: 5.1764	Reactive groups: 0

Topological Properties
Globularity: 0.103905	Sterimol/B1: 2.09775	Sterimol/B2: 2.97984	Sterimol/B3: 5.76862
Sterimol/B4: 8.88188	Sterimol/L: 16.8175

Surface and Volume Properties
Accessible surface: 586.675	Positive charged surface: 247.624	Negative charged surface: 339.051	Volume: 313.375
Hydrophobic surface: 542.956	Hydrophilic surface: 43.719

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.