MMsINC Database Search


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MMsINC code: MMs01481839

Type: Neutral
Formula: C₁₇H₁₅FN₂O₆

SMILES:

Fc1cc(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])ccc1C

InChI:

InChI=1/C17H15FN2O6/c1-11-6-7-12(8-13(11)18)19-16(21)9-26-17(22)10-25-15-5-3-2-4-14(15)20(23)24/h2-8H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.896 kcal/mol

Physical Properties
Molecular Weight: 362.313 g/mol	logS: -5.08554	SlogP: 2.60302	Reactive groups: 1

Topological Properties
Globularity: 0.00934261	Sterimol/B1: 2.65036	Sterimol/B2: 2.70254	Sterimol/B3: 3.43633
Sterimol/B4: 5.75977	Sterimol/L: 20.2309

Surface and Volume Properties
Accessible surface: 615.422	Positive charged surface: 330.307	Negative charged surface: 285.115	Volume: 312
Hydrophobic surface: 452.461	Hydrophilic surface: 162.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.