MMsINC Database Search


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MMsINC code: MMs00012695

Type: Neutral
Formula: C₆H₄FNO₃

SMILES:

Fc1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C6H4FNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3484 kcal/mol

Physical Properties
Molecular Weight: 157.1 g/mol	logS: -2.10814	SlogP: 1.4395	Reactive groups: 0

Topological Properties
Globularity: 0.00949421	Sterimol/B1: 2.13438	Sterimol/B2: 2.19706	Sterimol/B3: 2.46138
Sterimol/B4: 5.02577	Sterimol/L: 9.81625

Surface and Volume Properties
Accessible surface: 301.633	Positive charged surface: 118.09	Negative charged surface: 183.543	Volume: 121
Hydrophobic surface: 168.23	Hydrophilic surface: 133.403

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.