MMsINC Database Search


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MMsINC code: MMs00581955

Type: Neutral
Formula: C₁₃H₁₂FNO₂

SMILES:

Fc1ccc(cc1)-c1n(C)c(C)c(c1)C(O)=O

InChI:

InChI=1/C13H12FNO2/c1-8-11(13(16)17)7-12(15(8)2)9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9231 kcal/mol

Physical Properties
Molecular Weight: 233.242 g/mol	logS: -2.69506	SlogP: 3.19702	Reactive groups: 0

Topological Properties
Globularity: 0.0230263	Sterimol/B1: 2.27156	Sterimol/B2: 2.59628	Sterimol/B3: 2.85188
Sterimol/B4: 6.24581	Sterimol/L: 13.317

Surface and Volume Properties
Accessible surface: 429.124	Positive charged surface: 238.738	Negative charged surface: 190.385	Volume: 215.875
Hydrophobic surface: 326.064	Hydrophilic surface: 103.06

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

MMs00581956
CHEMBLOCK-ZINC06667814