MMsINC Database Search


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MMsINC code: MMs02664840

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₃

SMILES:

Clc1cc(cc(Cl)c1OCC)C(=O)Nc1ccccc1O

InChI:

InChI=1/C15H13Cl2NO3/c1-2-21-14-10(16)7-9(8-11(14)17)15(20)18-12-5-3-4-6-13(12)19/h3-8,19H,2H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7881 kcal/mol

Physical Properties
Molecular Weight: 326.179 g/mol	logS: -4.83909	SlogP: 4.35	Reactive groups: 0

Topological Properties
Globularity: 0.0213615	Sterimol/B1: 2.66146	Sterimol/B2: 3.65263	Sterimol/B3: 3.84349
Sterimol/B4: 5.29323	Sterimol/L: 17.2476

Surface and Volume Properties
Accessible surface: 539.037	Positive charged surface: 265.034	Negative charged surface: 274.003	Volume: 279.625
Hydrophobic surface: 430.776	Hydrophilic surface: 108.261

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.