MMsINC Database Search


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MMsINC code: MMs00002334

Type: Neutral
Formula: C₁₀H₈FNO₂

SMILES:

Fc1c2cc([nH]c2ccc1)C(OC)=O

InChI:

InChI=1/C10H8FNO2/c1-14-10(13)9-5-6-7(11)3-2-4-8(6)12-9/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7714 kcal/mol

Physical Properties
Molecular Weight: 193.177 g/mol	logS: -2.50441	SlogP: 2.0936	Reactive groups: 0

Topological Properties
Globularity: 0.00742928	Sterimol/B1: 2.37411	Sterimol/B2: 2.37589	Sterimol/B3: 3.70515
Sterimol/B4: 4.4505	Sterimol/L: 12.7813

Surface and Volume Properties
Accessible surface: 382.663	Positive charged surface: 221.462	Negative charged surface: 155.515	Volume: 172
Hydrophobic surface: 309.397	Hydrophilic surface: 73.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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.