MMsINC Database Search


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MMsINC code: MMs00632548

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₄

SMILES:

Clc1cc(ccc1Cl)C(=O)COC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C16H12Cl2O4/c1-21-12-4-2-3-11(7-12)16(20)22-9-15(19)10-5-6-13(17)14(18)8-10/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9362 kcal/mol

Physical Properties
Molecular Weight: 339.174 g/mol	logS: -5.38482	SlogP: 4.0417	Reactive groups: 0

Topological Properties
Globularity: 0.00409257	Sterimol/B1: 2.37453	Sterimol/B2: 2.37546	Sterimol/B3: 4.28457
Sterimol/B4: 5.04546	Sterimol/L: 19.6286

Surface and Volume Properties
Accessible surface: 573.982	Positive charged surface: 278.686	Negative charged surface: 295.296	Volume: 289.875
Hydrophobic surface: 488.972	Hydrophilic surface: 85.01

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.