MMsINC Database Search


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MMsINC code: MMs00389956

Type: Neutral
Formula: C₁₉H₁₁Cl₂FO₂

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)\C=C\C(=O)c1ccc(F)cc1

InChI:

InChI=1/C19H11Cl2FO2/c20-13-3-8-17(21)16(11-13)19-10-7-15(24-19)6-9-18(23)12-1-4-14(22)5-2-12/h1-11H/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8846 kcal/mol

Physical Properties
Molecular Weight: 361.199 g/mol	logS: -7.87382	SlogP: 6.2886	Reactive groups: 1

Topological Properties
Globularity: 0.0263632	Sterimol/B1: 3.87619	Sterimol/B2: 3.89356	Sterimol/B3: 5.0984
Sterimol/B4: 6.07722	Sterimol/L: 16.633

Surface and Volume Properties
Accessible surface: 592.953	Positive charged surface: 230.327	Negative charged surface: 362.625	Volume: 309.25
Hydrophobic surface: 555.849	Hydrophilic surface: 37.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.