MMsINC Database Search


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MMsINC code: MMs01449522

Type: Neutral
Formula: C₁₆H₁₆FNO

SMILES:

Fc1ccc(cc1)C(NC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C16H16FNO/c1-11-3-5-14(6-4-11)16(19)18-12(2)13-7-9-15(17)10-8-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0622 kcal/mol

Physical Properties
Molecular Weight: 257.308 g/mol	logS: -4.39502	SlogP: 3.72062	Reactive groups: 0

Topological Properties
Globularity: 0.0560908	Sterimol/B1: 3.15976	Sterimol/B2: 3.29284	Sterimol/B3: 3.80383
Sterimol/B4: 5.37604	Sterimol/L: 15.1676

Surface and Volume Properties
Accessible surface: 504.108	Positive charged surface: 266.348	Negative charged surface: 237.76	Volume: 257.125
Hydrophobic surface: 451.122	Hydrophilic surface: 52.986

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