MMsINC Database Search


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MMsINC code: MMs01560491

Type: Neutral
Formula: C₁₆H₁₁ClF₂N₂O₆

SMILES:

Clc1cc(F)c(F)cc1C(OCC(=O)Nc1ccc([N+](=O)[O-])cc1OC)=O

InChI:

InChI=1/C16H11ClF2N2O6/c1-26-14-4-8(21(24)25)2-3-13(14)20-15(22)7-27-16(23)9-5-11(18)12(19)6-10(9)17/h2-6H,7H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.595 kcal/mol

Physical Properties
Molecular Weight: 400.721 g/mol	logS: -5.9279	SlogP: 3.3305	Reactive groups: 0

Topological Properties
Globularity: 0.0130285	Sterimol/B1: 2.38833	Sterimol/B2: 2.56025	Sterimol/B3: 3.52308
Sterimol/B4: 7.86991	Sterimol/L: 18.5377

Surface and Volume Properties
Accessible surface: 609.57	Positive charged surface: 290.241	Negative charged surface: 319.33	Volume: 309.25
Hydrophobic surface: 451.558	Hydrophilic surface: 158.012

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.