MMsINC Database Search


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MMsINC code: MMs02216027

Type: Neutral
Formula: C₁₃H₉FO

SMILES:

Fc1c-2c(ccc1)C(O)c1c-2cccc1

InChI:

InChI=1/C13H9FO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7,13,15H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2751 kcal/mol

Physical Properties
Molecular Weight: 200.212 g/mol	logS: -3.99966	SlogP: 2.9833	Reactive groups: 0

Topological Properties
Globularity: 0.0211266	Sterimol/B1: 2.64298	Sterimol/B2: 2.66897	Sterimol/B3: 3.15397
Sterimol/B4: 5.70517	Sterimol/L: 12.0186

Surface and Volume Properties
Accessible surface: 381.878	Positive charged surface: 193.158	Negative charged surface: 177.316	Volume: 188.25
Hydrophobic surface: 338.653	Hydrophilic surface: 43.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.