MMsINC Database Search


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MMsINC code: MMs00458175

Type: Neutral
Formula: C₁₃H₁₄FNO₂

SMILES:

Fc1cc2NC(=O)C(CCCC)=C(O)c2cc1

InChI:

InChI=1/C13H14FNO2/c1-2-3-4-10-12(16)9-6-5-8(14)7-11(9)15-13(10)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)=28.1121 kcal/mol

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

Topological Properties
Globularity: 0.0605127	Sterimol/B1: 2.13822	Sterimol/B2: 3.79913	Sterimol/B3: 4.27628
Sterimol/B4: 4.52963	Sterimol/L: 14.7862

Surface and Volume Properties
Accessible surface: 442.544	Positive charged surface: 270.657	Negative charged surface: 171.887	Volume: 220.625
Hydrophobic surface: 326.579	Hydrophilic surface: 115.965

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.