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MMsINC code: MMs00967483

Type: Ionized
Formula: C₁₅H₁₆ClN₂O₄-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCCCOC)cc1

InChI:

InChI=1/C15H17ClN2O4/c1-22-6-2-5-17-13(19)8-11-10-7-9(16)3-4-12(10)18-14(11)15(20)21/h3-4,7,18H,2,5-6,8H2,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.74828 kcal/mol

Physical Properties
Molecular Weight: 323.756 g/mol	logS: -3.34385	SlogP: 0.87997	Reactive groups: 0

Topological Properties
Globularity: 0.046915	Sterimol/B1: 2.71317	Sterimol/B2: 4.0198	Sterimol/B3: 5.09611
Sterimol/B4: 6.61369	Sterimol/L: 17.2361

Surface and Volume Properties
Accessible surface: 564.818	Positive charged surface: 335.093	Negative charged surface: 224.587	Volume: 287
Hydrophobic surface: 429.179	Hydrophilic surface: 135.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs00967482
CHEMDIV-ZINC04920332