MMsINC Database Search


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MMsINC code: MMs00663644

Type: Neutral
Formula: C₁₉H₁₃Cl₃O₄

SMILES:

Clc1cc2c(OC(=O)C=C2CC)cc1OCC(=O)c1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C19H13Cl3O4/c1-2-10-6-19(24)26-17-8-18(15(22)7-12(10)17)25-9-16(23)11-3-4-13(20)14(21)5-11/h3-8H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.254 kcal/mol

Physical Properties
Molecular Weight: 411.668 g/mol	logS: -7.96912	SlogP: 5.6209	Reactive groups: 0

Topological Properties
Globularity: 0.013854	Sterimol/B1: 2.10206	Sterimol/B2: 3.50394	Sterimol/B3: 4.82707
Sterimol/B4: 6.49161	Sterimol/L: 18.7172

Surface and Volume Properties
Accessible surface: 629.78	Positive charged surface: 254.413	Negative charged surface: 375.367	Volume: 339.375
Hydrophobic surface: 499.656	Hydrophilic surface: 130.124

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.