MMsINC Database Search


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MMsINC code: MMs01907637

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C16H12Cl2O3/c1-21-12-5-6-13(16(20)9-12)15(19)7-3-10-2-4-11(17)8-14(10)18/h2-9,20H,1H3/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0314 kcal/mol

Physical Properties
Molecular Weight: 323.175 g/mol	logS: -5.12052	SlogP: 4.6037	Reactive groups: 1

Topological Properties
Globularity: 0.00421107	Sterimol/B1: 2.36046	Sterimol/B2: 2.38881	Sterimol/B3: 2.5196
Sterimol/B4: 6.98483	Sterimol/L: 16.9979

Surface and Volume Properties
Accessible surface: 546.663	Positive charged surface: 249.239	Negative charged surface: 297.424	Volume: 282.125
Hydrophobic surface: 462.262	Hydrophilic surface: 84.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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.