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MMsINC code: MMs02643643

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

SMILES:

Clc1cc(NC(=O)c2ccc(OCC)cc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C16H14ClNO4/c1-2-22-12-6-3-10(4-7-12)15(19)18-14-9-11(17)5-8-13(14)16(20)21/h3-9H,2H2,1H3,(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)=43.6678 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -4.6966	SlogP: 2.3545	Reactive groups: 0

Topological Properties
Globularity: 0.0113022	Sterimol/B1: 2.51859	Sterimol/B2: 2.72973	Sterimol/B3: 4.78128
Sterimol/B4: 5.06133	Sterimol/L: 17.3348

Surface and Volume Properties
Accessible surface: 541.217	Positive charged surface: 267.454	Negative charged surface: 273.763	Volume: 284.5
Hydrophobic surface: 409.745	Hydrophilic surface: 131.472

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:

MMs02643642
PUBCHEM-ZINC00237515