MMsINC Database Search


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MMsINC code: MMs01507382

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ccccc2CC)(C)C)cc1

InChI:

InChI=1/C18H20ClNO2/c1-4-13-7-5-6-8-16(13)20-17(21)18(2,3)22-15-11-9-14(19)10-12-15/h5-12H,4H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.677 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -5.49609	SlogP: 4.69847	Reactive groups: 0

Topological Properties
Globularity: 0.0950913	Sterimol/B1: 2.13845	Sterimol/B2: 3.88869	Sterimol/B3: 4.72658
Sterimol/B4: 6.82204	Sterimol/L: 14.25

Surface and Volume Properties
Accessible surface: 548.718	Positive charged surface: 285.266	Negative charged surface: 263.452	Volume: 307
Hydrophobic surface: 472.601	Hydrophilic surface: 76.117

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.