MMsINC Database Search


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MMsINC code: MMs02013046

Type: Neutral
Formula: C₁₉H₁₂Cl₂O₂

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C19H12Cl2O2/c20-14-6-9-17(21)16(12-14)19-11-8-15(23-19)7-10-18(22)13-4-2-1-3-5-13/h1-12H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4473 kcal/mol

Physical Properties
Molecular Weight: 343.209 g/mol	logS: -7.57884	SlogP: 6.1495	Reactive groups: 1

Topological Properties
Globularity: 0.0264291	Sterimol/B1: 3.65111	Sterimol/B2: 3.68285	Sterimol/B3: 4.1143
Sterimol/B4: 7.4835	Sterimol/L: 16.6352

Surface and Volume Properties
Accessible surface: 593.749	Positive charged surface: 240.194	Negative charged surface: 353.554	Volume: 306.375
Hydrophobic surface: 555.999	Hydrophilic surface: 37.75

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.