MMsINC Database Search


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MMsINC code: MMs01385034

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1CC(OCC(=O)c1ccc(cc1)CC)=O

InChI:

InChI=1/C18H16Cl2O3/c1-2-12-3-5-13(6-4-12)17(21)11-23-18(22)9-14-7-8-15(19)10-16(14)20/h3-8,10H,2,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7099 kcal/mol

Physical Properties
Molecular Weight: 351.229 g/mol	logS: -6.38505	SlogP: 4.52434	Reactive groups: 1

Topological Properties
Globularity: 0.0397093	Sterimol/B1: 2.83199	Sterimol/B2: 3.34379	Sterimol/B3: 5.50482
Sterimol/B4: 5.51337	Sterimol/L: 19.8252

Surface and Volume Properties
Accessible surface: 606.945	Positive charged surface: 292.681	Negative charged surface: 314.264	Volume: 315.625
Hydrophobic surface: 516.916	Hydrophilic surface: 90.029

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.