MMsINC Database Search


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MMsINC code: MMs02128550

Type: Neutral
Formula: C₁₀H₁₂FNO

SMILES:

Fc1cc(NC(=O)CC)c(cc1)C

InChI:

InChI=1/C10H12FNO/c1-3-10(13)12-9-6-8(11)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9691 kcal/mol

Physical Properties
Molecular Weight: 181.21 g/mol	logS: -2.25155	SlogP: 2.48262	Reactive groups: 0

Topological Properties
Globularity: 0.0338311	Sterimol/B1: 2.54766	Sterimol/B2: 2.99919	Sterimol/B3: 4.46685
Sterimol/B4: 4.6071	Sterimol/L: 12.1907

Surface and Volume Properties
Accessible surface: 392.431	Positive charged surface: 236.182	Negative charged surface: 156.25	Volume: 177.75
Hydrophobic surface: 337.262	Hydrophilic surface: 55.169

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