MMsINC Database Search


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MMsINC code: MMs00745525

Type: Neutral
Formula: C₁₈H₁₁Cl₃O₄

SMILES:

Clc1cc(Cl)ccc1C(Oc1cc2OC(=O)C(C)=C(c2cc1Cl)C)=O

InChI:

InChI=1/C18H11Cl3O4/c1-8-9(2)17(22)24-15-7-16(14(21)6-12(8)15)25-18(23)11-4-3-10(19)5-13(11)20/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.828 kcal/mol

Physical Properties
Molecular Weight: 397.641 g/mol	logS: -7.43528	SlogP: 5.5784	Reactive groups: 0

Topological Properties
Globularity: 0.0486653	Sterimol/B1: 2.87865	Sterimol/B2: 3.57909	Sterimol/B3: 4.9648
Sterimol/B4: 6.4971	Sterimol/L: 18.502

Surface and Volume Properties
Accessible surface: 591.993	Positive charged surface: 231.264	Negative charged surface: 360.729	Volume: 320.875
Hydrophobic surface: 514.507	Hydrophilic surface: 77.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.