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MMsINC code: MMs00967516

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N2CC(CC(C2)C)C)cc1

InChI:

InChI=1/C18H21ClN2O3/c1-10-5-11(2)9-21(8-10)16(22)7-14-13-6-12(19)3-4-15(13)20-17(14)18(23)24/h3-4,6,10-11,20H,5,7-9H2,1-2H3,(H,23,24)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6896 kcal/mol

Physical Properties
Molecular Weight: 348.83 g/mol	logS: -3.79069	SlogP: 3.56647	Reactive groups: 0

Topological Properties
Globularity: 0.13912	Sterimol/B1: 2.35656	Sterimol/B2: 6.09291	Sterimol/B3: 6.25073
Sterimol/B4: 6.685	Sterimol/L: 14.0762

Surface and Volume Properties
Accessible surface: 577.286	Positive charged surface: 341.443	Negative charged surface: 231.84	Volume: 321.625
Hydrophobic surface: 409.512	Hydrophilic surface: 167.774

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

MMs00967517
CHEMDIV-ZINC04920389