MMsINC Database Search


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MMsINC code: MMs01484835

Type: Neutral
Formula: C₁₆H₁₁ClF₂N₂O₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(OCC(=O)Nc1ccc(OC(F)F)cc1)=O

InChI:

InChI=1/C16H11ClF2N2O6/c17-13-6-3-10(21(24)25)7-12(13)15(23)26-8-14(22)20-9-1-4-11(5-2-9)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)=113.319 kcal/mol

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

Topological Properties
Globularity: 0.0136161	Sterimol/B1: 2.14856	Sterimol/B2: 3.99615	Sterimol/B3: 4.95163
Sterimol/B4: 5.52913	Sterimol/L: 18.9806

Surface and Volume Properties
Accessible surface: 608.452	Positive charged surface: 263.311	Negative charged surface: 345.141	Volume: 309.25
Hydrophobic surface: 364.23	Hydrophilic surface: 244.222

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.