MMsINC Database Search


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MMsINC code: MMs01246087

Type: Neutral
Formula: C₁₅H₁₂FNO₃

SMILES:

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

InChI:

InChI=1/C15H12FNO3/c16-12-8-6-11(7-9-12)15(19)20-10-14(18)17-13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8626 kcal/mol

Physical Properties
Molecular Weight: 273.263 g/mol	logS: -4.05802	SlogP: 2.6212	Reactive groups: 0

Topological Properties
Globularity: 0.0133016	Sterimol/B1: 2.62426	Sterimol/B2: 2.72023	Sterimol/B3: 3.17
Sterimol/B4: 5.23385	Sterimol/L: 16.8363

Surface and Volume Properties
Accessible surface: 504.309	Positive charged surface: 273.118	Negative charged surface: 231.192	Volume: 248.75
Hydrophobic surface: 419.031	Hydrophilic surface: 85.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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.