MMsINC Database Search


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MMsINC code: MMs00729483

Type: Ionized
Formula: C₁₅H₁₁FNO₄-

SMILES:

Fc1ccc(NC(=O)COc2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C15H12FNO4/c16-11-3-5-12(6-4-11)17-14(18)9-21-13-7-1-10(2-8-13)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)=59.3551 kcal/mol

Physical Properties
Molecular Weight: 288.254 g/mol	logS: -3.95652	SlogP: 1.2067	Reactive groups: 0

Topological Properties
Globularity: 0.0025039	Sterimol/B1: 2.37965	Sterimol/B2: 2.39248	Sterimol/B3: 2.86832
Sterimol/B4: 4.96405	Sterimol/L: 18.569

Surface and Volume Properties
Accessible surface: 509.627	Positive charged surface: 244.93	Negative charged surface: 264.697	Volume: 254.875
Hydrophobic surface: 364.379	Hydrophilic surface: 145.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00729482
CHEMBRIDGE-ZINC02865935