MMsINC Database Search


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MMsINC code: MMs00624912

Type: Neutral
Formula: C₁₇H₂₄ClNO₂

SMILES:

Clc1ccc(OC(C(=O)N2CC(CC(C2)C)C)(C)C)cc1

InChI:

InChI=1/C17H24ClNO2/c1-12-9-13(2)11-19(10-12)16(20)17(3,4)21-15-7-5-14(18)6-8-15/h5-8,12-13H,9-11H2,1-4H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.277 kcal/mol

Physical Properties
Molecular Weight: 309.837 g/mol	logS: -4.04824	SlogP: 4.0019	Reactive groups: 0

Topological Properties
Globularity: 0.151954	Sterimol/B1: 2.17236	Sterimol/B2: 4.41425	Sterimol/B3: 5.41392
Sterimol/B4: 5.77596	Sterimol/L: 13.7018

Surface and Volume Properties
Accessible surface: 516.283	Positive charged surface: 303.653	Negative charged surface: 212.63	Volume: 300.25
Hydrophobic surface: 426.86	Hydrophilic surface: 89.423

Pharmacophoric Properties
Hydrogen bond donors: 0	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.