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MMsINC code: MMs00967470

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N2CC(CCC2)C)cc1

InChI:

InChI=1/C17H19ClN2O3/c1-10-3-2-6-20(9-10)15(21)8-13-12-7-11(18)4-5-14(12)19-16(13)17(22)23/h4-5,7,10,19H,2-3,6,8-9H2,1H3,(H,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7213 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -3.58892	SlogP: 3.32047	Reactive groups: 0

Topological Properties
Globularity: 0.118614	Sterimol/B1: 2.45778	Sterimol/B2: 5.84265	Sterimol/B3: 5.96062
Sterimol/B4: 6.96335	Sterimol/L: 14.3667

Surface and Volume Properties
Accessible surface: 560.258	Positive charged surface: 333.978	Negative charged surface: 223.089	Volume: 304.875
Hydrophobic surface: 406.885	Hydrophilic surface: 153.373

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00967471
CHEMDIV-ZINC04920306