MMsINC Database Search


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MMsINC code: MMs01548789

Type: Neutral
Formula: C₁₇H₁₃F₂NO₆

SMILES:

FC(F)Oc1ccc(cc1)C(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-]

InChI:

InChI=1/C17H13F2NO6/c1-10-3-2-4-13(15(10)20(23)24)16(22)25-9-14(21)11-5-7-12(8-6-11)26-17(18)19/h2-8,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.614 kcal/mol

Physical Properties
Molecular Weight: 365.288 g/mol	logS: -4.95081	SlogP: 3.96422	Reactive groups: 0

Topological Properties
Globularity: 0.00860884	Sterimol/B1: 2.85065	Sterimol/B2: 2.87877	Sterimol/B3: 3.36306
Sterimol/B4: 5.782	Sterimol/L: 19.0276

Surface and Volume Properties
Accessible surface: 582.002	Positive charged surface: 270.372	Negative charged surface: 311.63	Volume: 302.125
Hydrophobic surface: 363.421	Hydrophilic surface: 218.581

Pharmacophoric Properties
Hydrogen bond donors: 0	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.