MMsINC Database Search


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MMsINC code: MMs00614911

Type: Neutral
Formula: C₁₃H₁₀FNO₃

SMILES:

Fc1ccccc1OCc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H10FNO3/c14-12-3-1-2-4-13(12)18-9-10-5-7-11(8-6-10)15(16)17/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5183 kcal/mol

Physical Properties
Molecular Weight: 247.225 g/mol	logS: -4.28837	SlogP: 3.5793	Reactive groups: 0

Topological Properties
Globularity: 0.0753029	Sterimol/B1: 2.46287	Sterimol/B2: 3.61382	Sterimol/B3: 3.62465
Sterimol/B4: 5.22893	Sterimol/L: 15.4503

Surface and Volume Properties
Accessible surface: 457.314	Positive charged surface: 201.452	Negative charged surface: 255.862	Volume: 219.25
Hydrophobic surface: 366.345	Hydrophilic surface: 90.969

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.