MMsINC Database Search


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MMsINC code: MMs00622808

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(cc(Cl)c1OCC)C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C17H17Cl2NO2/c1-4-22-16-13(18)8-12(9-14(16)19)17(21)20-15-6-5-10(2)7-11(15)3/h5-9H,4H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1569 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.83543	SlogP: 5.26124	Reactive groups: 0

Topological Properties
Globularity: 0.0215482	Sterimol/B1: 2.49307	Sterimol/B2: 3.79235	Sterimol/B3: 4.37736
Sterimol/B4: 4.83968	Sterimol/L: 18.1424

Surface and Volume Properties
Accessible surface: 581.149	Positive charged surface: 294.23	Negative charged surface: 286.92	Volume: 308
Hydrophobic surface: 520.552	Hydrophilic surface: 60.597

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.