MMsINC Database Search


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MMsINC code: MMs02749310

Type: Neutral
Formula: C₂₂H₁₆FNO₃

SMILES:

Fc1ccccc1-c1c2c(nc(C)c1C(OCC)=O)-c1c(cccc1)C2=O

InChI:

InChI=1/C22H16FNO3/c1-3-27-22(26)17-12(2)24-20-13-8-4-5-9-14(13)21(25)19(20)18(17)15-10-6-7-11-16(15)23/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.499 kcal/mol

Physical Properties
Molecular Weight: 361.372 g/mol	logS: -6.69292	SlogP: 4.58422	Reactive groups: 0

Topological Properties
Globularity: 0.0881613	Sterimol/B1: 2.19229	Sterimol/B2: 4.22627	Sterimol/B3: 5.25109
Sterimol/B4: 7.70705	Sterimol/L: 16.2014

Surface and Volume Properties
Accessible surface: 595.583	Positive charged surface: 342.458	Negative charged surface: 247.151	Volume: 334.25
Hydrophobic surface: 501.51	Hydrophilic surface: 94.073

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.