MMsINC Database Search


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MMsINC code: MMs00287453

Type: Neutral
Formula: C₁₂H₁₇FN₂O

SMILES:

Fc1ccc(NC(=O)NCCCCC)cc1

InChI:

InChI=1/C12H17FN2O/c1-2-3-4-9-14-12(16)15-11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0849 kcal/mol

Physical Properties
Molecular Weight: 224.279 g/mol	logS: -3.28259	SlogP: 3.1374	Reactive groups: 0

Topological Properties
Globularity: 0.019065	Sterimol/B1: 2.52748	Sterimol/B2: 2.95831	Sterimol/B3: 3.5365
Sterimol/B4: 4.2129	Sterimol/L: 17.4664

Surface and Volume Properties
Accessible surface: 480.515	Positive charged surface: 321.077	Negative charged surface: 159.438	Volume: 225.5
Hydrophobic surface: 391.97	Hydrophilic surface: 88.545

Pharmacophoric Properties
Hydrogen bond donors: 2	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.