MMsINC Database Search


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MMsINC code: MMs00834156

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1cc(C)c(OC(C(=O)NC(C)c2ccccc2)C)cc1

InChI:

InChI=1/C18H20ClNO2/c1-12-11-16(19)9-10-17(12)22-14(3)18(21)20-13(2)15-7-5-4-6-8-15/h4-11,13-14H,1-3H3,(H,20,21)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7432 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -4.92491	SlogP: 4.38862	Reactive groups: 0

Topological Properties
Globularity: 0.0869481	Sterimol/B1: 1.98317	Sterimol/B2: 3.27421	Sterimol/B3: 4.78006
Sterimol/B4: 6.80702	Sterimol/L: 17.2262

Surface and Volume Properties
Accessible surface: 584.985	Positive charged surface: 308.929	Negative charged surface: 276.056	Volume: 311.75
Hydrophobic surface: 514.382	Hydrophilic surface: 70.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.