MMsINC Database Search


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MMsINC code: MMs02774131

Type: Ionized
Formula: C₁₅H₁₁F₂N₂O₃-

SMILES:

Fc1cc(F)ccc1NC(=O)Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C15H12F2N2O3/c1-8-2-3-9(14(20)21)6-13(8)19-15(22)18-12-5-4-10(16)7-11(12)17/h2-7H,1H3,(H,20,21)(H2,18,19,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4834 kcal/mol

Physical Properties
Molecular Weight: 305.26 g/mol	logS: -4.23233	SlogP: 2.28072	Reactive groups: 0

Topological Properties
Globularity: 0.0033347	Sterimol/B1: 2.11621	Sterimol/B2: 2.37983	Sterimol/B3: 2.38009
Sterimol/B4: 8.31987	Sterimol/L: 15.7686

Surface and Volume Properties
Accessible surface: 513.998	Positive charged surface: 237.106	Negative charged surface: 276.892	Volume: 260.5
Hydrophobic surface: 377.669	Hydrophilic surface: 136.329

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02774130
PUBCHEM-ZINC01120178