MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01514906

Type: Neutral
Formula: C₁₆H₁₁ClF₂N₂O₆

SMILES:

Clc1ccc(NC(=O)COC(=O)c2ccccc2OC(F)F)cc1[N+](=O)[O-]

InChI:

InChI=1/C16H11ClF2N2O6/c17-11-6-5-9(7-12(11)21(24)25)20-14(22)8-26-15(23)10-3-1-2-4-13(10)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)=117.354 kcal/mol

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

Topological Properties
Globularity: 0.0156706	Sterimol/B1: 2.54294	Sterimol/B2: 2.6662	Sterimol/B3: 3.28624
Sterimol/B4: 7.06658	Sterimol/L: 18.5992

Surface and Volume Properties
Accessible surface: 602.649	Positive charged surface: 265.13	Negative charged surface: 337.519	Volume: 308.25
Hydrophobic surface: 372.881	Hydrophilic surface: 229.768

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.