MMsINC Database Search


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MMsINC code: MMs00668419

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(cc(Cl)c1OCC)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H16Cl2N2O3/c1-3-24-16-14(18)8-11(9-15(16)19)17(23)21-13-6-4-12(5-7-13)20-10(2)22/h4-9H,3H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1246 kcal/mol

Physical Properties
Molecular Weight: 367.232 g/mol	logS: -5.41049	SlogP: 4.6028	Reactive groups: 0

Topological Properties
Globularity: 0.0223376	Sterimol/B1: 2.88473	Sterimol/B2: 3.71173	Sterimol/B3: 4.00354
Sterimol/B4: 5.32422	Sterimol/L: 20.1803

Surface and Volume Properties
Accessible surface: 614.197	Positive charged surface: 315.249	Negative charged surface: 298.947	Volume: 322.25
Hydrophobic surface: 494.389	Hydrophilic surface: 119.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.