MMsINC Database Search


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MMsINC code: MMs00311758

Type: Neutral
Formula: C₁₉H₁₂Cl₂O₂

SMILES:

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

InChI:

InChI=1/C19H12Cl2O2/c20-15-5-1-13(2-6-15)18(22)11-9-17-10-12-19(23-17)14-3-7-16(21)8-4-14/h1-12H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1511 kcal/mol

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

Topological Properties
Globularity: 3.0709e-07	Sterimol/B1: 2.09715	Sterimol/B2: 2.10383	Sterimol/B3: 4.00444
Sterimol/B4: 6.9837	Sterimol/L: 17.5361

Surface and Volume Properties
Accessible surface: 592.776	Positive charged surface: 228.828	Negative charged surface: 363.948	Volume: 310.125
Hydrophobic surface: 555.479	Hydrophilic surface: 37.297

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.