MMsINC Database Search


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MMsINC code: MMs00124467

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1ncccc1C

InChI:

InChI=1/C14H12Cl2N2O2/c1-9-3-2-6-17-14(9)18-13(19)8-20-12-5-4-10(15)7-11(12)16/h2-7H,8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.622 kcal/mol

Physical Properties
Molecular Weight: 311.168 g/mol	logS: -4.11386	SlogP: 3.71432	Reactive groups: 0

Topological Properties
Globularity: 0.00584961	Sterimol/B1: 1.969	Sterimol/B2: 2.37811	Sterimol/B3: 2.51225
Sterimol/B4: 7.25966	Sterimol/L: 17.3101

Surface and Volume Properties
Accessible surface: 535.064	Positive charged surface: 263.962	Negative charged surface: 271.101	Volume: 269.875
Hydrophobic surface: 478.603	Hydrophilic surface: 56.461

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.