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MMsINC code: MMs00967482

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1167 kcal/mol

Physical Properties
Molecular Weight: 324.764 g/mol	logS: -3.0834	SlogP: 2.21467	Reactive groups: 0

Topological Properties
Globularity: 0.0462587	Sterimol/B1: 2.44782	Sterimol/B2: 4.01868	Sterimol/B3: 6.01451
Sterimol/B4: 6.72869	Sterimol/L: 17.3208

Surface and Volume Properties
Accessible surface: 579.522	Positive charged surface: 369.269	Negative charged surface: 206.532	Volume: 288.375
Hydrophobic surface: 419.03	Hydrophilic surface: 160.492

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00967483
CHEMDIV-ZINC04920332