MMsINC Database Search


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MMsINC code: MMs01548835

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O₆

SMILES:

Fc1ccc(NC(=O)C(OC(=O)c2ccc(OC(F)F)cc2)C)cc1[N+](=O)[O-]

InChI:

InChI=1/C17H13F3N2O6/c1-9(15(23)21-11-4-7-13(18)14(8-11)22(25)26)27-16(24)10-2-5-12(6-3-10)28-17(19)20/h2-9,17H,1H3,(H,21,23)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.88 kcal/mol

Physical Properties
Molecular Weight: 398.293 g/mol	logS: -5.30971	SlogP: 3.9392	Reactive groups: 0

Topological Properties
Globularity: 0.0301567	Sterimol/B1: 2.23126	Sterimol/B2: 2.39856	Sterimol/B3: 4.11404
Sterimol/B4: 7.22294	Sterimol/L: 19.7424

Surface and Volume Properties
Accessible surface: 619.059	Positive charged surface: 279.041	Negative charged surface: 340.018	Volume: 315
Hydrophobic surface: 362.135	Hydrophilic surface: 256.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.