MMsINC Database Search


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MMsINC code: MMs00051131

Type: Neutral
Formula: C₇H₈FNO

SMILES:

Fc1cc(ccc1N)CO

InChI:

InChI=1/C7H8FNO/c8-6-3-5(4-10)1-2-7(6)9/h1-3,10H,4,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9859 kcal/mol

Physical Properties
Molecular Weight: 141.145 g/mol	logS: -1.17176	SlogP: 1.1666	Reactive groups: 0

Topological Properties
Globularity: 0.038094	Sterimol/B1: 2.18061	Sterimol/B2: 2.44458	Sterimol/B3: 2.93318
Sterimol/B4: 5.04744	Sterimol/L: 10.4485

Surface and Volume Properties
Accessible surface: 314.863	Positive charged surface: 199.762	Negative charged surface: 115.101	Volume: 130.125
Hydrophobic surface: 190.815	Hydrophilic surface: 124.048

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.