MMsINC Database Search


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MMsINC code: MMs00109638

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(CCC)C

InChI:

InChI=1/C16H19ClN2O2/c1-4-7-10(2)18-16(20)14-11(3)21-19-15(14)12-8-5-6-9-13(12)17/h5-6,8-10H,4,7H2,1-3H3,(H,18,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8219 kcal/mol

Physical Properties
Molecular Weight: 306.793 g/mol	logS: -4.99163	SlogP: 4.22182	Reactive groups: 0

Topological Properties
Globularity: 0.19405	Sterimol/B1: 2.07752	Sterimol/B2: 3.45012	Sterimol/B3: 5.11581
Sterimol/B4: 10.6257	Sterimol/L: 12.0333

Surface and Volume Properties
Accessible surface: 536.413	Positive charged surface: 296.041	Negative charged surface: 240.372	Volume: 295.75
Hydrophobic surface: 446.737	Hydrophilic surface: 89.676

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

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.