MMsINC Database Search


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MMsINC code: MMs01322213

Type: Neutral
Formula: C₁₆H₁₃ClF₂N₂O₅

SMILES:

Clc1cc(F)c(F)cc1C(=O)NC(C(O)c1ccc([N+](=O)[O-])cc1)CO

InChI:

InChI=1/C16H13ClF2N2O5/c17-11-6-13(19)12(18)5-10(11)16(24)20-14(7-22)15(23)8-1-3-9(4-2-8)21(25)26/h1-6,14-15,22-23H,7H2,(H,20,24)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.633 kcal/mol

Physical Properties
Molecular Weight: 386.738 g/mol	logS: -5.00831	SlogP: 2.4462	Reactive groups: 0

Topological Properties
Globularity: 0.181249	Sterimol/B1: 4.4054	Sterimol/B2: 4.55849	Sterimol/B3: 5.80613
Sterimol/B4: 6.44895	Sterimol/L: 13.3626

Surface and Volume Properties
Accessible surface: 565.654	Positive charged surface: 241.615	Negative charged surface: 324.039	Volume: 305.25
Hydrophobic surface: 391.76	Hydrophilic surface: 173.894

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.