MMsINC Database Search


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MMsINC code: MMs02316486

Type: Neutral
Formula: C₈H₈FNO₂

SMILES:

Fc1nccc(c1)C(OCC)=O

InChI:

InChI=1/C8H8FNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2708 kcal/mol

Physical Properties
Molecular Weight: 169.155 g/mol	logS: -1.44192	SlogP: 1.3974	Reactive groups: 0

Topological Properties
Globularity: 0.0200632	Sterimol/B1: 2.37531	Sterimol/B2: 2.37637	Sterimol/B3: 3.78882
Sterimol/B4: 4.32538	Sterimol/L: 11.9966

Surface and Volume Properties
Accessible surface: 356.612	Positive charged surface: 219.335	Negative charged surface: 137.277	Volume: 154.375
Hydrophobic surface: 262.337	Hydrophilic surface: 94.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.