MMsINC Database Search


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MMsINC code: MMs00043859

Type: Neutral
Formula: C₁₃H₇F₂NO₄

SMILES:

Fc1ccccc1C(Oc1cc(F)ccc1[N+](=O)[O-])=O

InChI:

InChI=1/C13H7F2NO4/c14-8-5-6-11(16(18)19)12(7-8)20-13(17)9-3-1-2-4-10(9)15/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5603 kcal/mol

Physical Properties
Molecular Weight: 279.198 g/mol	logS: -4.87913	SlogP: 3.0922	Reactive groups: 0

Topological Properties
Globularity: 0.0982129	Sterimol/B1: 2.47702	Sterimol/B2: 3.99583	Sterimol/B3: 5.29896
Sterimol/B4: 5.31952	Sterimol/L: 14.1693

Surface and Volume Properties
Accessible surface: 451.954	Positive charged surface: 186.817	Negative charged surface: 265.137	Volume: 221.125
Hydrophobic surface: 361.049	Hydrophilic surface: 90.905

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.