MMsINC Database Search


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MMsINC code: MMs02548464

Type: Ionized
Formula: C₁₃H₁₅ClNO₄-

SMILES:

Clc1c(cccc1NC(OC(C)(C)C)=O)CC(=O)[O-]

InChI:

InChI=1/C13H16ClNO4/c1-13(2,3)19-12(18)15-9-6-4-5-8(11(9)14)7-10(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1064 kcal/mol

Physical Properties
Molecular Weight: 284.719 g/mol	logS: -3.67103	SlogP: 1.97937	Reactive groups: 0

Topological Properties
Globularity: 0.057214	Sterimol/B1: 2.30597	Sterimol/B2: 4.30905	Sterimol/B3: 4.71947
Sterimol/B4: 4.96687	Sterimol/L: 15.5606

Surface and Volume Properties
Accessible surface: 508.382	Positive charged surface: 270.74	Negative charged surface: 237.642	Volume: 258
Hydrophobic surface: 342.09	Hydrophilic surface: 166.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02548463
OAKWOOD-ZINC04242166