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MMsINC code: MMs00873042

Type: Neutral
Formula: C₂₂H₁₇Cl₂NO₃

SMILES:

Clc1ccc(cc1)C(=O)NCCc1ccc(OC(=O)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C22H17Cl2NO3/c23-18-7-3-16(4-8-18)21(26)25-14-13-15-1-11-20(12-2-15)28-22(27)17-5-9-19(24)10-6-17/h1-12H,13-14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7125 kcal/mol

Physical Properties
Molecular Weight: 414.288 g/mol	logS: -6.94302	SlogP: 5.18507	Reactive groups: 0

Topological Properties
Globularity: 0.0191704	Sterimol/B1: 2.4081	Sterimol/B2: 3.1424	Sterimol/B3: 4.55215
Sterimol/B4: 4.78277	Sterimol/L: 25.2362

Surface and Volume Properties
Accessible surface: 701.673	Positive charged surface: 318.67	Negative charged surface: 383.002	Volume: 373.25
Hydrophobic surface: 625.579	Hydrophilic surface: 76.094

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.