MMsINC Database Search


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MMsINC code: MMs02444043

Type: Neutral
Formula: C₁₂H₁₄Cl₂O₂

SMILES:

Clc1ccc(cc1)C(OC\C=C/CCl)CO

InChI:

InChI=1/C12H14Cl2O2/c13-7-1-2-8-16-12(9-15)10-3-5-11(14)6-4-10/h1-6,12,15H,7-9H2/b2-1-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2914 kcal/mol

Physical Properties
Molecular Weight: 261.148 g/mol	logS: -3.30393	SlogP: 3.2805	Reactive groups: 1

Topological Properties
Globularity: 0.114904	Sterimol/B1: 2.22717	Sterimol/B2: 3.53719	Sterimol/B3: 4.50627
Sterimol/B4: 5.10048	Sterimol/L: 16.137

Surface and Volume Properties
Accessible surface: 489.346	Positive charged surface: 251.716	Negative charged surface: 237.631	Volume: 239.125
Hydrophobic surface: 334.87	Hydrophilic surface: 154.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.