MMsINC Database Search


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MMsINC code: MMs02936722

Type: Neutral
Formula: C₂₀H₁₉Cl₂NO₂

SMILES:

Clc1cc(cc(OC)c1OC(CC)C)\C=C(/C#N)\c1ccc(Cl)cc1

InChI:

InChI=1/C20H19Cl2NO2/c1-4-13(2)25-20-18(22)10-14(11-19(20)24-3)9-16(12-23)15-5-7-17(21)8-6-15/h5-11,13H,4H2,1-3H3/b16-9+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.075 kcal/mol

Physical Properties
Molecular Weight: 376.283 g/mol	logS: -6.44465	SlogP: 6.24348	Reactive groups: 0

Topological Properties
Globularity: 0.0543847	Sterimol/B1: 2.2247	Sterimol/B2: 3.9468	Sterimol/B3: 4.17556
Sterimol/B4: 8.44766	Sterimol/L: 18.4539

Surface and Volume Properties
Accessible surface: 626.139	Positive charged surface: 343.366	Negative charged surface: 282.774	Volume: 352.125
Hydrophobic surface: 528.37	Hydrophilic surface: 97.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.