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MMsINC code: MMs01348302

Type: Neutral
Formula: C₁₆H₁₁ClF₂N₂O₆

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(OCC(=O)Nc1ccccc1OC(F)F)=O

InChI:

InChI=1/C16H11ClF2N2O6/c17-9-5-6-10(12(7-9)21(24)25)15(23)26-8-14(22)20-11-3-1-2-4-13(11)27-16(18)19/h1-7,16H,8H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.311 kcal/mol

Physical Properties
Molecular Weight: 400.721 g/mol	logS: -5.42181	SlogP: 4.065	Reactive groups: 0

Topological Properties
Globularity: 0.0252323	Sterimol/B1: 2.55291	Sterimol/B2: 2.73223	Sterimol/B3: 3.66539
Sterimol/B4: 7.26347	Sterimol/L: 18.2804

Surface and Volume Properties
Accessible surface: 606.621	Positive charged surface: 259.294	Negative charged surface: 347.327	Volume: 308.25
Hydrophobic surface: 383.738	Hydrophilic surface: 222.883

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