MMsINC Database Search


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MMsINC code: MMs00603308

Type: Neutral
Formula: C₁₄H₉F₂NO₄

SMILES:

Fc1cccc(F)c1C(Oc1cc(C)c([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C14H9F2NO4/c1-8-7-9(5-6-12(8)17(19)20)21-14(18)13-10(15)3-2-4-11(13)16/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6835 kcal/mol

Physical Properties
Molecular Weight: 293.225 g/mol	logS: -5.0396	SlogP: 3.40062	Reactive groups: 0

Topological Properties
Globularity: 0.0184197	Sterimol/B1: 2.21699	Sterimol/B2: 2.86053	Sterimol/B3: 2.96432
Sterimol/B4: 6.05471	Sterimol/L: 15.65

Surface and Volume Properties
Accessible surface: 482.644	Positive charged surface: 198.976	Negative charged surface: 283.668	Volume: 239
Hydrophobic surface: 375.053	Hydrophilic surface: 107.591

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.