MMsINC Database Search


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MMsINC code: MMs01229343

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ccc(cc2C)C)(C)C)cc1

InChI:

InChI=1/C18H20ClNO2/c1-12-5-10-16(13(2)11-12)20-17(21)18(3,4)22-15-8-6-14(19)7-9-15/h5-11H,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.191 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -5.45479	SlogP: 4.75294	Reactive groups: 0

Topological Properties
Globularity: 0.0704465	Sterimol/B1: 3.01773	Sterimol/B2: 3.5928	Sterimol/B3: 3.88272
Sterimol/B4: 7.40229	Sterimol/L: 14.7923

Surface and Volume Properties
Accessible surface: 566.74	Positive charged surface: 299.168	Negative charged surface: 267.573	Volume: 307.25
Hydrophobic surface: 509.843	Hydrophilic surface: 56.897

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.