MMsINC Database Search


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MMsINC code: MMs01375587

Type: Neutral
Formula: C₁₆H₁₁ClF₂N₂O₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(OCC(=O)Nc1ccccc1OC(F)F)=O

InChI:

InChI=1/C16H11ClF2N2O6/c17-11-6-5-9(21(24)25)7-10(11)15(23)26-8-14(22)20-12-3-1-2-4-13(12)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)=117.468 kcal/mol

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

Topological Properties
Globularity: 0.0166314	Sterimol/B1: 2.20766	Sterimol/B2: 2.58452	Sterimol/B3: 4.03555
Sterimol/B4: 7.81558	Sterimol/L: 17.3513

Surface and Volume Properties
Accessible surface: 602.926	Positive charged surface: 259.112	Negative charged surface: 343.813	Volume: 307.375
Hydrophobic surface: 367.441	Hydrophilic surface: 235.485

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.