MMsINC Database Search


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MMsINC code: MMs00534949

Type: Neutral
Formula: C₁₈H₁₈Cl₂O₂

SMILES:

ClC(Cl)=C(c1ccc(OCC)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C18H18Cl2O2/c1-3-21-15-9-5-13(6-10-15)17(18(19)20)14-7-11-16(12-8-14)22-4-2/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1065 kcal/mol

Physical Properties
Molecular Weight: 337.246 g/mol	logS: -6.049	SlogP: 5.60469	Reactive groups: 0

Topological Properties
Globularity: 0.0735297	Sterimol/B1: 2.12614	Sterimol/B2: 3.81486	Sterimol/B3: 4.04342
Sterimol/B4: 8.53601	Sterimol/L: 17.6326

Surface and Volume Properties
Accessible surface: 598.784	Positive charged surface: 333.416	Negative charged surface: 265.368	Volume: 319.375
Hydrophobic surface: 531.645	Hydrophilic surface: 67.139

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.