MMsINC Database Search


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MMsINC code: MMs00306345

Type: Ionized
Formula: C₁₂H₁₃FNO₃-

SMILES:

Fc1cc(C(=O)[O-])c(cc1N1CCOCC1)C

InChI:

InChI=1/C12H14FNO3/c1-8-6-11(14-2-4-17-5-3-14)10(13)7-9(8)12(15)16/h6-7H,2-5H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8161 kcal/mol

Physical Properties
Molecular Weight: 238.238 g/mol	logS: -2.60252	SlogP: 0.33422	Reactive groups: 0

Topological Properties
Globularity: 0.0726314	Sterimol/B1: 2.44375	Sterimol/B2: 3.21933	Sterimol/B3: 3.57582
Sterimol/B4: 5.9867	Sterimol/L: 12.831

Surface and Volume Properties
Accessible surface: 424.936	Positive charged surface: 274.557	Negative charged surface: 150.38	Volume: 215
Hydrophobic surface: 318.877	Hydrophilic surface: 106.059

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00306344
ASINEX-ZINC04127047