MMsINC Database Search


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MMsINC code: MMs00808038

Type: Ionized
Formula: C₁₅H₁₁FNO₃-

SMILES:

Fc1ccc(cc1)CC(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H12FNO3/c16-12-5-1-10(2-6-12)9-14(18)17-13-7-3-11(4-8-13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.309 kcal/mol

Physical Properties
Molecular Weight: 272.255 g/mol	logS: -3.94117	SlogP: 1.37037	Reactive groups: 0

Topological Properties
Globularity: 0.0553223	Sterimol/B1: 2.50036	Sterimol/B2: 3.64826	Sterimol/B3: 4.18931
Sterimol/B4: 5.1068	Sterimol/L: 16.872

Surface and Volume Properties
Accessible surface: 491.997	Positive charged surface: 235.935	Negative charged surface: 256.062	Volume: 247.375
Hydrophobic surface: 362.558	Hydrophilic surface: 129.439

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00808037
CHEMBRIDGE-ZINC04872460