MMsINC Database Search


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MMsINC code: MMs01246202

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)COc1ccc(Cl)cc1

InChI:

InChI=1/C16H12Cl2O4/c17-12-3-1-11(2-4-12)15(19)9-22-16(20)10-21-14-7-5-13(18)6-8-14/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4593 kcal/mol

Physical Properties
Molecular Weight: 339.174 g/mol	logS: -5.41126	SlogP: 3.7983	Reactive groups: 1

Topological Properties
Globularity: 0.00373077	Sterimol/B1: 2.37441	Sterimol/B2: 2.37605	Sterimol/B3: 2.5335
Sterimol/B4: 5.30843	Sterimol/L: 21.2855

Surface and Volume Properties
Accessible surface: 581.592	Positive charged surface: 249.644	Negative charged surface: 331.949	Volume: 288.75
Hydrophobic surface: 495.549	Hydrophilic surface: 86.043

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.