MMsINC Database Search


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MMsINC code: MMs03276642

Type: Neutral
Formula: C₁₃H₁₈FNO

SMILES:

Fc1cc(NC(=O)CCCCCC)ccc1

InChI:

InChI=1/C13H18FNO/c1-2-3-4-5-9-13(16)15-12-8-6-7-11(14)10-12/h6-8,10H,2-5,9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6198 kcal/mol

Physical Properties
Molecular Weight: 223.291 g/mol	logS: -4.15196	SlogP: 3.7346	Reactive groups: 0

Topological Properties
Globularity: 0.0230115	Sterimol/B1: 2.51039	Sterimol/B2: 3.16227	Sterimol/B3: 3.46829
Sterimol/B4: 4.32117	Sterimol/L: 17.1311

Surface and Volume Properties
Accessible surface: 490.819	Positive charged surface: 325.707	Negative charged surface: 165.112	Volume: 231.5
Hydrophobic surface: 424.889	Hydrophilic surface: 65.93

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.