MMsINC Database Search


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MMsINC code: MMs01232201

Type: Neutral
Formula: C₁₅H₁₂FNO

SMILES:

Fc1ccc(cc1)\C=C\C(=O)Nc1ccccc1

InChI:

InChI=1/C15H12FNO/c16-13-9-6-12(7-10-13)8-11-15(18)17-14-4-2-1-3-5-14/h1-11H,(H,17,18)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3077 kcal/mol

Physical Properties
Molecular Weight: 241.265 g/mol	logS: -4.15567	SlogP: 3.4776	Reactive groups: 0

Topological Properties
Globularity: 0.0108656	Sterimol/B1: 2.54718	Sterimol/B2: 2.56665	Sterimol/B3: 3.41937
Sterimol/B4: 4.17609	Sterimol/L: 16.7508

Surface and Volume Properties
Accessible surface: 473.3	Positive charged surface: 234.462	Negative charged surface: 238.838	Volume: 234.375
Hydrophobic surface: 426.323	Hydrophilic surface: 46.977

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.