MMsINC Database Search


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MMsINC code: MMs00006314

Type: Neutral
Formula: C₆H₄FNO₃

SMILES:

Fc1cc(O)ccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6633 kcal/mol

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

Topological Properties
Globularity: 0.00949742	Sterimol/B1: 2.13297	Sterimol/B2: 2.19835	Sterimol/B3: 2.44697
Sterimol/B4: 5.03224	Sterimol/L: 9.81318

Surface and Volume Properties
Accessible surface: 299.614	Positive charged surface: 124.418	Negative charged surface: 175.196	Volume: 121.375
Hydrophobic surface: 167.327	Hydrophilic surface: 132.287

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.