MMsINC Database Search


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MMsINC code: MMs01394925

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₅

SMILES:

Clc1ccc(Cl)cc1C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C17H14Cl2O5/c1-22-11-4-5-12(16(8-11)23-2)15(20)9-24-17(21)13-7-10(18)3-6-14(13)19/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.878 kcal/mol

Physical Properties
Molecular Weight: 369.2 g/mol	logS: -5.4352	SlogP: 4.0503	Reactive groups: 0

Topological Properties
Globularity: 0.00608457	Sterimol/B1: 2.37675	Sterimol/B2: 2.37778	Sterimol/B3: 3.11838
Sterimol/B4: 8.04573	Sterimol/L: 18.2991

Surface and Volume Properties
Accessible surface: 611.371	Positive charged surface: 345.719	Negative charged surface: 265.652	Volume: 314.75
Hydrophobic surface: 536.562	Hydrophilic surface: 74.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.