MMsINC Database Search


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MMsINC code: MMs01415882

Type: Neutral
Formula: C₁₆H₁₁ClF₂N₂O₆

SMILES:

Clc1ccc(NC(=O)COC(=O)c2cc(OC(F)F)ccc2)cc1[N+](=O)[O-]

InChI:

InChI=1/C16H11ClF2N2O6/c17-12-5-4-10(7-13(12)21(24)25)20-14(22)8-26-15(23)9-2-1-3-11(6-9)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)=111.446 kcal/mol

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

Topological Properties
Globularity: 0.0143353	Sterimol/B1: 2.64914	Sterimol/B2: 2.8228	Sterimol/B3: 3.19627
Sterimol/B4: 5.81654	Sterimol/L: 20.6681

Surface and Volume Properties
Accessible surface: 608.176	Positive charged surface: 264.315	Negative charged surface: 343.861	Volume: 309.75
Hydrophobic surface: 363.939	Hydrophilic surface: 244.237

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.