MMsINC Database Search


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MMsINC code: MMs01475030

Type: Neutral
Formula: C₁₈H₁₇FN₂O₇

SMILES:

Fc1ccc(cc1)CNC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C18H17FN2O7/c1-26-15-7-13(14(21(24)25)8-16(15)27-2)18(23)28-10-17(22)20-9-11-3-5-12(19)6-4-11/h3-8H,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.156 kcal/mol

Physical Properties
Molecular Weight: 392.339 g/mol	logS: -4.89305	SlogP: 2.4907	Reactive groups: 0

Topological Properties
Globularity: 0.0260108	Sterimol/B1: 2.52011	Sterimol/B2: 3.61897	Sterimol/B3: 3.69488
Sterimol/B4: 8.92469	Sterimol/L: 21.1368

Surface and Volume Properties
Accessible surface: 655.494	Positive charged surface: 405.702	Negative charged surface: 249.792	Volume: 334.625
Hydrophobic surface: 482.895	Hydrophilic surface: 172.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.