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MMsINC code: MMs03649872

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)C(N1CCCC1C(O)=O)c1cccnc1

InChI:

InChI=1/C17H17ClN2O2/c18-14-6-1-4-12(10-14)16(13-5-2-8-19-11-13)20-9-3-7-15(20)17(21)22/h1-2,4-6,8,10-11,15-16H,3,7,9H2,(H,21,22)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4396 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -3.0486	SlogP: 3.4689	Reactive groups: 0

Topological Properties
Globularity: 0.241941	Sterimol/B1: 2.71245	Sterimol/B2: 5.18245	Sterimol/B3: 5.8973
Sterimol/B4: 6.47927	Sterimol/L: 12.7835

Surface and Volume Properties
Accessible surface: 518.673	Positive charged surface: 308.08	Negative charged surface: 210.593	Volume: 290.875
Hydrophobic surface: 437.965	Hydrophilic surface: 80.708

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.