MMsINC Database Search


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MMsINC code: MMs00638936

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1ccc(N(C(=O)C)C)cc1

InChI:

InChI=1/C17H16Cl2N2O3/c1-11(22)21(2)14-6-4-13(5-7-14)20-17(23)10-24-16-8-3-12(18)9-15(16)19/h3-9H,10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.549 kcal/mol

Physical Properties
Molecular Weight: 367.232 g/mol	logS: -5.00373	SlogP: 3.9936	Reactive groups: 0

Topological Properties
Globularity: 0.0297649	Sterimol/B1: 2.7032	Sterimol/B2: 4.52314	Sterimol/B3: 4.75939
Sterimol/B4: 4.88689	Sterimol/L: 20.6071

Surface and Volume Properties
Accessible surface: 625.048	Positive charged surface: 318.905	Negative charged surface: 306.142	Volume: 324.5
Hydrophobic surface: 540.029	Hydrophilic surface: 85.019

Pharmacophoric Properties
Hydrogen bond donors: 1	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.