MMsINC Database Search


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MMsINC code: MMs01562531

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O₆

SMILES:

FC(F)Oc1ccc(cc1)C(=O)C(OC(=O)c1cc([N+](=O)[O-])ccc1N)C

InChI:

InChI=1/C17H14F2N2O6/c1-9(15(22)10-2-5-12(6-3-10)27-17(18)19)26-16(23)13-8-11(21(24)25)4-7-14(13)20/h2-9,17H,20H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.834 kcal/mol

Physical Properties
Molecular Weight: 380.303 g/mol	logS: -4.83843	SlogP: 3.6265	Reactive groups: 0

Topological Properties
Globularity: 0.044797	Sterimol/B1: 1.99403	Sterimol/B2: 4.74897	Sterimol/B3: 5.07438
Sterimol/B4: 5.2571	Sterimol/L: 18.4259

Surface and Volume Properties
Accessible surface: 597.498	Positive charged surface: 276.24	Negative charged surface: 321.259	Volume: 313
Hydrophobic surface: 305.926	Hydrophilic surface: 291.572

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.