MMsINC Database Search


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MMsINC code: MMs02557000

Type: Neutral
Formula: C₂₀H₁₆Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)COc1ccc2c(OC(=O)C3=C2CCC3)c1C

InChI:

InChI=1/C20H16Cl2O3/c1-11-18(24-10-12-5-7-16(21)17(22)9-12)8-6-14-13-3-2-4-15(13)20(23)25-19(11)14/h5-9H,2-4,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5581 kcal/mol

Physical Properties
Molecular Weight: 375.251 g/mol	logS: -6.97886	SlogP: 6.00372	Reactive groups: 0

Topological Properties
Globularity: 0.0445112	Sterimol/B1: 2.19395	Sterimol/B2: 3.69199	Sterimol/B3: 4.6981
Sterimol/B4: 6.42116	Sterimol/L: 18.7676

Surface and Volume Properties
Accessible surface: 610.63	Positive charged surface: 313.062	Negative charged surface: 297.568	Volume: 330.5
Hydrophobic surface: 550.286	Hydrophilic surface: 60.344

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.