MMsINC Database Search


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MMsINC code: MMs01929739

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C15H17ClN2O2/c1-9-7-18(8-10(2)20-9)15(19)14-6-11-5-12(16)3-4-13(11)17-14/h3-6,9-10,17H,7-8H2,1-2H3/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5011 kcal/mol

Physical Properties
Molecular Weight: 292.766 g/mol	logS: -3.54803	SlogP: 3.0707	Reactive groups: 0

Topological Properties
Globularity: 0.0499202	Sterimol/B1: 1.969	Sterimol/B2: 2.54762	Sterimol/B3: 3.72947
Sterimol/B4: 7.39763	Sterimol/L: 16.4413

Surface and Volume Properties
Accessible surface: 519.656	Positive charged surface: 290.898	Negative charged surface: 223.549	Volume: 271.875
Hydrophobic surface: 416.507	Hydrophilic surface: 103.149

Pharmacophoric Properties
Hydrogen bond donors: 1	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.