MMsINC Database Search


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MMsINC code: MMs02584852

Type: Neutral
Formula: C₂₂H₁₆FNO₃

SMILES:

Fc1cc(NC(=O)c2cc3CC(OC(=O)c3cc2)c2ccccc2)ccc1

InChI:

InChI=1/C22H16FNO3/c23-17-7-4-8-18(13-17)24-21(25)15-9-10-19-16(11-15)12-20(27-22(19)26)14-5-2-1-3-6-14/h1-11,13,20H,12H2,(H,24,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.07 kcal/mol

Physical Properties
Molecular Weight: 361.372 g/mol	logS: -5.98335	SlogP: 4.62767	Reactive groups: 0

Topological Properties
Globularity: 0.0327915	Sterimol/B1: 3.13259	Sterimol/B2: 3.51877	Sterimol/B3: 3.8578
Sterimol/B4: 7.05038	Sterimol/L: 19.488

Surface and Volume Properties
Accessible surface: 611.277	Positive charged surface: 311.412	Negative charged surface: 299.865	Volume: 333.375
Hydrophobic surface: 517.905	Hydrophilic surface: 93.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.