MMsINC Database Search


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MMsINC code: MMs00053141

Type: Neutral
Formula: C₆H₆FNO

SMILES:

Fc1cc(O)ccc1N

InChI:

InChI=1/C6H6FNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4127 kcal/mol

Physical Properties
Molecular Weight: 127.118 g/mol	logS: -1.03879	SlogP: 1.1135	Reactive groups: 0

Topological Properties
Globularity: 0.00990205	Sterimol/B1: 2.13447	Sterimol/B2: 2.20287	Sterimol/B3: 2.45421
Sterimol/B4: 5.03556	Sterimol/L: 9.2464

Surface and Volume Properties
Accessible surface: 284.984	Positive charged surface: 167.827	Negative charged surface: 117.156	Volume: 111.5
Hydrophobic surface: 172.949	Hydrophilic surface: 112.035

Pharmacophoric Properties
Hydrogen bond donors: 2	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.