MMsINC Database Search


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MMsINC code: MMs02703493

Type: Neutral
Formula: C₂₀H₂₀ClNO₂

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=O)C(C)C)cc1

InChI:

InChI=1/C20H20ClNO2/c1-14(2)20(23)18-13-22(19-6-4-3-5-17(18)19)11-12-24-16-9-7-15(21)8-10-16/h3-10,13-14H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.54 kcal/mol

Physical Properties
Molecular Weight: 341.838 g/mol	logS: -4.86361	SlogP: 5.4788	Reactive groups: 0

Topological Properties
Globularity: 0.0981772	Sterimol/B1: 2.55197	Sterimol/B2: 3.0079	Sterimol/B3: 4.99499
Sterimol/B4: 8.97748	Sterimol/L: 17.1192

Surface and Volume Properties
Accessible surface: 620.877	Positive charged surface: 329.423	Negative charged surface: 285.207	Volume: 332.375
Hydrophobic surface: 544.928	Hydrophilic surface: 75.949

Pharmacophoric Properties
Hydrogen bond donors: 0	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.