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MMsINC code: MMs02546919

Type: Ionized
Formula: C₁₃H₁₅ClNO₄-

SMILES:

Clc1cc(ccc1)C(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C13H16ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6962 kcal/mol

Physical Properties
Molecular Weight: 284.719 g/mol	logS: -3.58004	SlogP: 1.7512	Reactive groups: 0

Topological Properties
Globularity: 0.167129	Sterimol/B1: 2.3975	Sterimol/B2: 3.72875	Sterimol/B3: 4.92842
Sterimol/B4: 6.98506	Sterimol/L: 12.7062

Surface and Volume Properties
Accessible surface: 511.695	Positive charged surface: 262.835	Negative charged surface: 248.861	Volume: 258.375
Hydrophobic surface: 347.331	Hydrophilic surface: 164.364

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02546918
OAKWOOD-ZINC02580918