MMsINC Database Search


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MMsINC code: MMs01260178

Type: Neutral
Formula: C₁₄H₉ClFNO₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1OCC(=O)c1ccc(F)cc1

InChI:

InChI=1/C14H9ClFNO4/c15-12-7-11(17(19)20)5-6-14(12)21-8-13(18)9-1-3-10(16)4-2-9/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3416 kcal/mol

Physical Properties
Molecular Weight: 309.68 g/mol	logS: -5.35401	SlogP: 3.649	Reactive groups: 0

Topological Properties
Globularity: 0.00333908	Sterimol/B1: 2.37337	Sterimol/B2: 2.37573	Sterimol/B3: 4.14203
Sterimol/B4: 5.34311	Sterimol/L: 16.7192

Surface and Volume Properties
Accessible surface: 501.583	Positive charged surface: 186.376	Negative charged surface: 315.207	Volume: 252
Hydrophobic surface: 383.21	Hydrophilic surface: 118.373

Pharmacophoric Properties
Hydrogen bond donors: 0	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.