MMsINC Database Search


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MMsINC code: MMs01505858

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1OC(=O)\C=C\c1ccccc1OC

InChI:

InChI=1/C16H12Cl2O3/c1-20-14-5-3-2-4-11(14)6-9-16(19)21-15-10-12(17)7-8-13(15)18/h2-10H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9743 kcal/mol

Physical Properties
Molecular Weight: 323.175 g/mol	logS: -5.52372	SlogP: 4.6208	Reactive groups: 0

Topological Properties
Globularity: 0.0524076	Sterimol/B1: 2.53358	Sterimol/B2: 4.64328	Sterimol/B3: 4.97387
Sterimol/B4: 7.46438	Sterimol/L: 16.1286

Surface and Volume Properties
Accessible surface: 553.125	Positive charged surface: 256.348	Negative charged surface: 296.777	Volume: 285.5
Hydrophobic surface: 519.305	Hydrophilic surface: 33.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.