MMsINC Database Search


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MMsINC code: MMs00607884

Type: Neutral
Formula: C₁₂H₈FNO₂

SMILES:

Fc1cc(ccc1)C(Oc1cccnc1)=O

InChI:

InChI=1/C12H8FNO2/c13-10-4-1-3-9(7-10)12(15)16-11-5-2-6-14-8-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8453 kcal/mol

Physical Properties
Molecular Weight: 217.199 g/mol	logS: -2.53578	SlogP: 2.4399	Reactive groups: 0

Topological Properties
Globularity: 0.0570911	Sterimol/B1: 2.60602	Sterimol/B2: 2.84709	Sterimol/B3: 3.63817
Sterimol/B4: 4.93058	Sterimol/L: 14.1303

Surface and Volume Properties
Accessible surface: 416.593	Positive charged surface: 237.132	Negative charged surface: 179.461	Volume: 195.5
Hydrophobic surface: 369.613	Hydrophilic surface: 46.98

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.