MMsINC Database Search


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MMsINC code: MMs03022919

Type: Neutral
Formula: C₉H₈FNO₂

SMILES:

Fc1cc(cnc1)C(OCC=C)=O

InChI:

InChI=1/C9H8FNO2/c1-2-3-13-9(12)7-4-8(10)6-11-5-7/h2,4-6H,1,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3364 kcal/mol

Physical Properties
Molecular Weight: 181.166 g/mol	logS: -1.29968	SlogP: 1.5635	Reactive groups: 0

Topological Properties
Globularity: 0.021129	Sterimol/B1: 2.13164	Sterimol/B2: 3.07793	Sterimol/B3: 3.24814
Sterimol/B4: 4.05257	Sterimol/L: 13.1243

Surface and Volume Properties
Accessible surface: 379.759	Positive charged surface: 230.888	Negative charged surface: 148.871	Volume: 166.125
Hydrophobic surface: 262.672	Hydrophilic surface: 117.087

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.