MMsINC Database Search


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MMsINC code: MMs01330183

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₄

SMILES:

Clc1cccc(Cl)c1COC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C16H14Cl2O4/c1-20-10-6-7-11(15(8-10)21-2)16(19)22-9-12-13(17)4-3-5-14(12)18/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4887 kcal/mol

Physical Properties
Molecular Weight: 341.19 g/mol	logS: -5.10385	SlogP: 4.634	Reactive groups: 0

Topological Properties
Globularity: 0.0631614	Sterimol/B1: 1.969	Sterimol/B2: 4.74381	Sterimol/B3: 4.74776
Sterimol/B4: 8.78717	Sterimol/L: 15.3298

Surface and Volume Properties
Accessible surface: 575.691	Positive charged surface: 330.875	Negative charged surface: 244.815	Volume: 297
Hydrophobic surface: 528.752	Hydrophilic surface: 46.939

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.