MMsINC Database Search


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MMsINC code: MMs01242960

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCCOC(=O)c1ccccc1O

InChI:

InChI=1/C15H12Cl2O4/c16-10-5-6-14(12(17)9-10)20-7-8-21-15(19)11-3-1-2-4-13(11)18/h1-6,9,18H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2931 kcal/mol

Physical Properties
Molecular Weight: 327.163 g/mol	logS: -4.71796	SlogP: 3.9348	Reactive groups: 0

Topological Properties
Globularity: 0.0469592	Sterimol/B1: 2.43597	Sterimol/B2: 2.45557	Sterimol/B3: 5.1754
Sterimol/B4: 6.49615	Sterimol/L: 17.2642

Surface and Volume Properties
Accessible surface: 556.822	Positive charged surface: 268.501	Negative charged surface: 288.321	Volume: 278
Hydrophobic surface: 483.194	Hydrophilic surface: 73.628

Pharmacophoric Properties
Hydrogen bond donors: 1	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.