MMsINC Database Search


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MMsINC code: MMs00113013

Type: Ionized
Formula: C₁₅H₁₂FO₂-

SMILES:

Fc1ccc(cc1)CC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H13FO2/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,17,18)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8256 kcal/mol

Physical Properties
Molecular Weight: 243.257 g/mol	logS: -3.67511	SlogP: 1.90187	Reactive groups: 0

Topological Properties
Globularity: 0.081409	Sterimol/B1: 2.59917	Sterimol/B2: 3.63738	Sterimol/B3: 4.7058
Sterimol/B4: 4.88537	Sterimol/L: 14.5478

Surface and Volume Properties
Accessible surface: 458.108	Positive charged surface: 216.714	Negative charged surface: 241.394	Volume: 234.75
Hydrophobic surface: 388.448	Hydrophilic surface: 69.66

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00113012
ASINEX-ZINC00299128