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MMsINC code: MMs00048003

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₄

SMILES:

ClCC=1NC(=O)NC(C=1C(OCC)=O)c1ccc(O)cc1

InChI:

InChI=1/C14H15ClN2O4/c1-2-21-13(19)11-10(7-15)16-14(20)17-12(11)8-3-5-9(18)6-4-8/h3-6,12,18H,2,7H2,1H3,(H2,16,17,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0148 kcal/mol

Physical Properties
Molecular Weight: 310.737 g/mol	logS: -3.24074	SlogP: 1.8976	Reactive groups: 1

Topological Properties
Globularity: 0.224079	Sterimol/B1: 2.3834	Sterimol/B2: 3.10298	Sterimol/B3: 4.54311
Sterimol/B4: 8.45173	Sterimol/L: 12.4064

Surface and Volume Properties
Accessible surface: 510.264	Positive charged surface: 286.249	Negative charged surface: 224.015	Volume: 270.25
Hydrophobic surface: 247.546	Hydrophilic surface: 262.718

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