MMsINC Database Search


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MMsINC code: MMs01482244

Type: Neutral
Formula: C₁₇H₁₂FNO₃

SMILES:

Fc1ccc(cc1)C(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C17H12FNO3/c18-12-7-5-11(6-8-12)17(21)22-10-16(20)14-9-19-15-4-2-1-3-13(14)15/h1-9,19H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3147 kcal/mol

Physical Properties
Molecular Weight: 297.285 g/mol	logS: -4.45074	SlogP: 3.3467	Reactive groups: 0

Topological Properties
Globularity: 0.00231697	Sterimol/B1: 2.37326	Sterimol/B2: 2.37685	Sterimol/B3: 2.54257
Sterimol/B4: 6.24807	Sterimol/L: 17.6892

Surface and Volume Properties
Accessible surface: 529.64	Positive charged surface: 264.122	Negative charged surface: 259.674	Volume: 271.375
Hydrophobic surface: 414.935	Hydrophilic surface: 114.705

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.