MMsINC Database Search


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MMsINC code: MMs03137675

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₂

SMILES:

Clc1ccccc1OC\C=C\COc1ccccc1Cl

InChI:

InChI=1/C16H14Cl2O2/c17-13-7-1-3-9-15(13)19-11-5-6-12-20-16-10-4-2-8-14(16)18/h1-10H,11-12H2/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0208 kcal/mol

Physical Properties
Molecular Weight: 309.192 g/mol	logS: -5.25438	SlogP: 5.0074	Reactive groups: 0

Topological Properties
Globularity: 0.050776	Sterimol/B1: 2.90889	Sterimol/B2: 3.41155	Sterimol/B3: 4.58399
Sterimol/B4: 5.32345	Sterimol/L: 18.4075

Surface and Volume Properties
Accessible surface: 575.584	Positive charged surface: 271.599	Negative charged surface: 303.985	Volume: 281.5
Hydrophobic surface: 529.525	Hydrophilic surface: 46.059

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.