MMsINC Database Search


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MMsINC code: MMs02361926

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

SMILES:

Clc1ccc(cc1)CNC(=O)COc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H14ClNO4/c17-12-7-5-11(6-8-12)9-18-15(19)10-22-14-4-2-1-3-13(14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6953 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -4.33987	SlogP: 1.6651	Reactive groups: 0

Topological Properties
Globularity: 0.0798489	Sterimol/B1: 3.55431	Sterimol/B2: 3.58919	Sterimol/B3: 4.59816
Sterimol/B4: 5.73208	Sterimol/L: 15.6422

Surface and Volume Properties
Accessible surface: 533.318	Positive charged surface: 258.754	Negative charged surface: 274.564	Volume: 283.125
Hydrophobic surface: 422.269	Hydrophilic surface: 111.049

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

MMs02361925
NCID-ZINC01750350