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MMsINC code: MMs02833153

Type: Neutral
Formula: C₂₀H₁₉Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C20H19Cl2NO3/c1-2-3-11-26-20(25)15-5-4-6-17(12-15)23-19(24)10-8-14-7-9-16(21)13-18(14)22/h4-10,12-13H,2-3,11H2,1H3,(H,23,24)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3269 kcal/mol

Physical Properties
Molecular Weight: 392.282 g/mol	logS: -6.7552	SlogP: 5.6022	Reactive groups: 0

Topological Properties
Globularity: 0.0112464	Sterimol/B1: 2.75026	Sterimol/B2: 3.40539	Sterimol/B3: 4.01661
Sterimol/B4: 7.35369	Sterimol/L: 23.0724

Surface and Volume Properties
Accessible surface: 691.217	Positive charged surface: 346.8	Negative charged surface: 344.416	Volume: 360.25
Hydrophobic surface: 582.799	Hydrophilic surface: 108.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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.