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MMsINC code: MMs01414643

Type: Neutral
Formula: C₁₆H₁₂ClFN₂O₅

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)NCC(OCc1ccccc1F)=O

InChI:

InChI=1/C16H12ClFN2O5/c17-12-6-5-10(7-14(12)20(23)24)16(22)19-8-15(21)25-9-11-3-1-2-4-13(11)18/h1-7H,8-9H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6146 kcal/mol

Physical Properties
Molecular Weight: 366.732 g/mol	logS: -5.52658	SlogP: 3.1269	Reactive groups: 1

Topological Properties
Globularity: 0.00332226	Sterimol/B1: 2.37438	Sterimol/B2: 2.37691	Sterimol/B3: 2.62878
Sterimol/B4: 5.92185	Sterimol/L: 20.0472

Surface and Volume Properties
Accessible surface: 591.664	Positive charged surface: 256.264	Negative charged surface: 335.399	Volume: 300.375
Hydrophobic surface: 432.178	Hydrophilic surface: 159.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.