MMsINC Database Search


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MMsINC code: MMs01607148

Type: Neutral
Formula: C₁₆H₁₁ClF₂N₂O₆

SMILES:

Clc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1OC(F)F

InChI:

InChI=1/C16H11ClF2N2O6/c17-11-7-9(21(24)25)5-6-12(11)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)=115.172 kcal/mol

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

Topological Properties
Globularity: 0.012238	Sterimol/B1: 2.5376	Sterimol/B2: 2.70223	Sterimol/B3: 3.05689
Sterimol/B4: 7.66208	Sterimol/L: 18.8306

Surface and Volume Properties
Accessible surface: 603.989	Positive charged surface: 254.221	Negative charged surface: 349.769	Volume: 309.25
Hydrophobic surface: 372.566	Hydrophilic surface: 231.423

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.