MMsINC Database Search


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MMsINC code: MMs00676764

Type: Neutral
Formula: C₁₅H₉Cl₃O₄

SMILES:

Clc1cc(cc(OC)c1OC(=O)c1cc(Cl)ccc1Cl)C=O

InChI:

InChI=1/C15H9Cl3O4/c1-21-13-5-8(7-19)4-12(18)14(13)22-15(20)10-6-9(16)2-3-11(10)17/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4547 kcal/mol

Physical Properties
Molecular Weight: 359.592 g/mol	logS: -5.7583	SlogP: 4.6871	Reactive groups: 1

Topological Properties
Globularity: 0.0910238	Sterimol/B1: 2.41032	Sterimol/B2: 4.81445	Sterimol/B3: 4.98516
Sterimol/B4: 8.18166	Sterimol/L: 15.2983

Surface and Volume Properties
Accessible surface: 550.476	Positive charged surface: 241.083	Negative charged surface: 309.392	Volume: 286.625
Hydrophobic surface: 467.854	Hydrophilic surface: 82.622

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.