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MMsINC code: MMs01733400

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

SMILES:

Clc1cc(NC(=O)COc2cc(ccc2)C)c(cc1)C(=O)[O-]

InChI:

InChI=1/C16H14ClNO4/c1-10-3-2-4-12(7-10)22-9-15(19)18-14-8-11(17)5-6-13(14)16(20)21/h2-8H,9H2,1H3,(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)=47.2421 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -4.86975	SlogP: 2.02942	Reactive groups: 0

Topological Properties
Globularity: 0.00468304	Sterimol/B1: 2.40664	Sterimol/B2: 2.52171	Sterimol/B3: 4.14897
Sterimol/B4: 6.33375	Sterimol/L: 17.3882

Surface and Volume Properties
Accessible surface: 558.752	Positive charged surface: 260.652	Negative charged surface: 298.1	Volume: 283.75
Hydrophobic surface: 435.739	Hydrophilic surface: 123.013

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:

MMs01733399
IBS-ZINC00237520