MMsINC Database Search


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MMsINC code: MMs00019177

Type: Ionized
Formula: C₁₅H₁₂FO₂-

SMILES:

Fc1cc(ccc1-c1ccccc1)C(C(=O)[O-])C

InChI:

InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9646 kcal/mol

Physical Properties
Molecular Weight: 243.257 g/mol	logS: -4.59933	SlogP: 2.3461	Reactive groups: 0

Topological Properties
Globularity: 0.066518	Sterimol/B1: 2.5101	Sterimol/B2: 2.85068	Sterimol/B3: 4.41293
Sterimol/B4: 4.5389	Sterimol/L: 14.3985

Surface and Volume Properties
Accessible surface: 460.19	Positive charged surface: 228.403	Negative charged surface: 227.222	Volume: 232.875
Hydrophobic surface: 361.474	Hydrophilic surface: 98.716

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:

MMs00019176
ALFAAESAR-ZINC00000323