MMsINC Database Search


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MMsINC code: MMs02123627

Type: Ionized
Formula: C₁₅H₁₁FNO₃-

SMILES:

Fc1ccccc1C(=O)Nc1ccc(cc1C(=O)[O-])C

InChI:

InChI=1/C15H12FNO3/c1-9-6-7-13(11(8-9)15(19)20)17-14(18)10-4-2-3-5-12(10)16/h2-8H,1H3,(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)=40.9152 kcal/mol

Physical Properties
Molecular Weight: 272.255 g/mol	logS: -4.35362	SlogP: 1.74992	Reactive groups: 0

Topological Properties
Globularity: 0.0248157	Sterimol/B1: 2.68891	Sterimol/B2: 2.80027	Sterimol/B3: 3.71689
Sterimol/B4: 5.43768	Sterimol/L: 15.1963

Surface and Volume Properties
Accessible surface: 476.204	Positive charged surface: 233.521	Negative charged surface: 242.683	Volume: 244.625
Hydrophobic surface: 372.985	Hydrophilic surface: 103.219

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:

MMs02123626
KEYORGANICS-ZINC04106846