MMsINC Database Search


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MMsINC code: MMs03157805

Type: Ionized
Formula: C₁₃H₁₅ClNO₃-

SMILES:

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

InChI:

InChI=1/C13H16ClNO3/c1-8(6-13(17)18)5-12(16)15-10-4-3-9(2)11(14)7-10/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4836 kcal/mol

Physical Properties
Molecular Weight: 268.72 g/mol	logS: -3.21885	SlogP: 1.75312	Reactive groups: 0

Topological Properties
Globularity: 0.0551044	Sterimol/B1: 3.25654	Sterimol/B2: 3.52229	Sterimol/B3: 3.62976
Sterimol/B4: 4.77448	Sterimol/L: 16.2323

Surface and Volume Properties
Accessible surface: 494.587	Positive charged surface: 243.494	Negative charged surface: 251.093	Volume: 249.75
Hydrophobic surface: 349.407	Hydrophilic surface: 145.18

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:

MMs03157804
PUBCHEM-ZINC04691239