MMsINC Database Search


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MMsINC code: MMs03120484

Type: Neutral
Formula: C₇H₄F₃NO₃

SMILES:

FC(F)(F)c1cccc([N+](=O)[O-])c1O

InChI:

InChI=1/C7H4F3NO3/c8-7(9,10)4-2-1-3-5(6(4)12)11(13)14/h1-3,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.628 kcal/mol

Physical Properties
Molecular Weight: 207.107 g/mol	logS: -2.86971	SlogP: 2.6307	Reactive groups: 0

Topological Properties
Globularity: 0.0450416	Sterimol/B1: 2.46309	Sterimol/B2: 2.55924	Sterimol/B3: 2.81012
Sterimol/B4: 6.0302	Sterimol/L: 10.3624

Surface and Volume Properties
Accessible surface: 331.443	Positive charged surface: 98.9626	Negative charged surface: 232.481	Volume: 142
Hydrophobic surface: 124.413	Hydrophilic surface: 207.03

Pharmacophoric Properties
Hydrogen bond donors: 1	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.