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MMsINC code: MMs02036026

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)CC(NCCCCC)C(O)=O)ccc1C

InChI:

InChI=1/C16H23ClN2O3/c1-3-4-5-8-18-14(16(21)22)10-15(20)19-12-7-6-11(2)13(17)9-12/h6-7,9,14,18H,3-5,8,10H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9414 kcal/mol

Physical Properties
Molecular Weight: 326.824 g/mol	logS: -3.68585	SlogP: 3.21002	Reactive groups: 0

Topological Properties
Globularity: 0.0598755	Sterimol/B1: 2.24742	Sterimol/B2: 3.70467	Sterimol/B3: 4.43061
Sterimol/B4: 9.92766	Sterimol/L: 16.6365

Surface and Volume Properties
Accessible surface: 614.32	Positive charged surface: 389.886	Negative charged surface: 224.434	Volume: 311.625
Hydrophobic surface: 464.181	Hydrophilic surface: 150.139

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