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MMsINC code: MMs00559584

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)CC(=O)NC(CC(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C19H20ClNO4/c1-2-25-16-9-5-14(6-10-16)17(12-19(23)24)21-18(22)11-13-3-7-15(20)8-4-13/h3-10,17H,2,11-12H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1109 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -4.35002	SlogP: 3.70887	Reactive groups: 0

Topological Properties
Globularity: 0.063856	Sterimol/B1: 2.09478	Sterimol/B2: 3.43212	Sterimol/B3: 4.03376
Sterimol/B4: 8.45146	Sterimol/L: 20.0728

Surface and Volume Properties
Accessible surface: 644.418	Positive charged surface: 370.055	Negative charged surface: 274.362	Volume: 334.125
Hydrophobic surface: 498.25	Hydrophilic surface: 146.168

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00559585
CHEMBLOCK-ZINC04581214