MMsINC Database Search


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MMsINC code: MMs00732232

Type: Neutral
Formula: C₁₈H₁₆FNO₂

SMILES:

Fc1ccc(N2C(=O)C(CC2=O)Cc2cc(ccc2)C)cc1

InChI:

InChI=1/C18H16FNO2/c1-12-3-2-4-13(9-12)10-14-11-17(21)20(18(14)22)16-7-5-15(19)6-8-16/h2-9,14H,10-11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2594 kcal/mol

Physical Properties
Molecular Weight: 297.329 g/mol	logS: -4.2538	SlogP: 3.25629	Reactive groups: 0

Topological Properties
Globularity: 0.0783301	Sterimol/B1: 2.51676	Sterimol/B2: 4.42888	Sterimol/B3: 4.48474
Sterimol/B4: 5.33384	Sterimol/L: 15.6622

Surface and Volume Properties
Accessible surface: 527.773	Positive charged surface: 287.721	Negative charged surface: 240.052	Volume: 282.5
Hydrophobic surface: 468.041	Hydrophilic surface: 59.732

Pharmacophoric Properties
Hydrogen bond donors: 0	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.