MMsINC Database Search


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MMsINC code: MMs02520899

Type: Ionized
Formula: C₁₂H₉FNO₂-

SMILES:

Fc1ccccc1Cn1cccc1C(=O)[O-]

InChI:

InChI=1/C12H10FNO2/c13-10-5-2-1-4-9(10)8-14-7-3-6-11(14)12(15)16/h1-7H,8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9836 kcal/mol

Physical Properties
Molecular Weight: 218.207 g/mol	logS: -2.16776	SlogP: 1.3054	Reactive groups: 0

Topological Properties
Globularity: 0.14861	Sterimol/B1: 2.45458	Sterimol/B2: 4.37799	Sterimol/B3: 4.50901
Sterimol/B4: 5.17447	Sterimol/L: 12.7089

Surface and Volume Properties
Accessible surface: 409.88	Positive charged surface: 188.215	Negative charged surface: 221.664	Volume: 197.625
Hydrophobic surface: 302.196	Hydrophilic surface: 107.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02520898
NIH-ZINC00259713