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MMsINC code: MMs03154582

Type: Ionized
Formula: C₁₆H₁₃ClNO₅-

SMILES:

Clc1cc(NC(=O)COc2ccc(OC)cc2)ccc1C(=O)[O-]

InChI:

InChI=1/C16H14ClNO5/c1-22-11-3-5-12(6-4-11)23-9-15(19)18-10-2-7-13(16(20)21)14(17)8-10/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)=70.9861 kcal/mol

Physical Properties
Molecular Weight: 334.735 g/mol	logS: -4.44621	SlogP: 1.7296	Reactive groups: 0

Topological Properties
Globularity: 0.00542594	Sterimol/B1: 2.68925	Sterimol/B2: 2.72488	Sterimol/B3: 2.874
Sterimol/B4: 5.65959	Sterimol/L: 20.0453

Surface and Volume Properties
Accessible surface: 576.006	Positive charged surface: 295.322	Negative charged surface: 280.683	Volume: 292.75
Hydrophobic surface: 427.777	Hydrophilic surface: 148.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03154581
PUBCHEM-ZINC04679874