MMsINC Database Search


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MMsINC code: MMs00079712

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1C

InChI:

InChI=1/C18H20ClNO2/c1-12(2)15-6-4-5-7-17(15)20-18(21)11-22-14-8-9-16(19)13(3)10-14/h4-10,12H,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1884 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -5.51736	SlogP: 4.78932	Reactive groups: 0

Topological Properties
Globularity: 0.0334757	Sterimol/B1: 3.27029	Sterimol/B2: 3.8397	Sterimol/B3: 4.47431
Sterimol/B4: 5.48186	Sterimol/L: 16.9141

Surface and Volume Properties
Accessible surface: 585.622	Positive charged surface: 330.453	Negative charged surface: 255.169	Volume: 310.375
Hydrophobic surface: 502.934	Hydrophilic surface: 82.688

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.