MMsINC Database Search


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MMsINC code: MMs01324041

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₄

SMILES:

Clc1ccc(Cl)cc1C(OCC(=O)c1ccccc1OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1169 kcal/mol

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

Topological Properties
Globularity: 0.00517063	Sterimol/B1: 2.37311	Sterimol/B2: 2.37814	Sterimol/B3: 2.79162
Sterimol/B4: 7.53357	Sterimol/L: 16.2886

Surface and Volume Properties
Accessible surface: 565.425	Positive charged surface: 286.105	Negative charged surface: 279.32	Volume: 290
Hydrophobic surface: 501.367	Hydrophilic surface: 64.058

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.