MMsINC Database Search


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MMsINC code: MMs00454683

Type: Neutral
Formula: C₁₃H₁₄FNO₂

SMILES:

Fc1cc2c(NC(=O)C(CCCC)=C2O)cc1

InChI:

InChI=1/C13H14FNO2/c1-2-3-4-9-12(16)10-7-8(14)5-6-11(10)15-13(9)17/h5-7H,2-4H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7707 kcal/mol

Physical Properties
Molecular Weight: 235.258 g/mol	logS: -3.74686	SlogP: 3.2371	Reactive groups: 0

Topological Properties
Globularity: 0.0604384	Sterimol/B1: 2.13376	Sterimol/B2: 3.74867	Sterimol/B3: 4.26611
Sterimol/B4: 4.56519	Sterimol/L: 14.5177

Surface and Volume Properties
Accessible surface: 444.123	Positive charged surface: 273.378	Negative charged surface: 170.745	Volume: 219.875
Hydrophobic surface: 327.102	Hydrophilic surface: 117.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.