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MMsINC code: MMs00447376

Type: Ionized
Formula: C₁₃H₁₆ClN₂O₃-

SMILES:

Clc1cc(NC(=O)NC(C(C)C)C(=O)[O-])ccc1C

InChI:

InChI=1/C13H17ClN2O3/c1-7(2)11(12(17)18)16-13(19)15-9-5-4-8(3)10(14)6-9/h4-7,11H,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8818 kcal/mol

Physical Properties
Molecular Weight: 283.735 g/mol	logS: -3.30999	SlogP: 1.54442	Reactive groups: 0

Topological Properties
Globularity: 0.048413	Sterimol/B1: 3.05917	Sterimol/B2: 3.33419	Sterimol/B3: 3.64352
Sterimol/B4: 5.18573	Sterimol/L: 15.5084

Surface and Volume Properties
Accessible surface: 514.607	Positive charged surface: 269.252	Negative charged surface: 245.355	Volume: 262.75
Hydrophobic surface: 354.619	Hydrophilic surface: 159.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00447375
AURORAFEINCHEMIE-ZINC00534949