MMsINC Database Search


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MMsINC code: MMs00850861

Type: Neutral
Formula: C₁₇H₁₃FN₂O₄

SMILES:

Fc1ccccc1NC(=O)C1=Cc2c(OC1=O)c(ncc2CO)C

InChI:

InChI=1/C17H13FN2O4/c1-9-15-11(10(8-21)7-19-9)6-12(17(23)24-15)16(22)20-14-5-3-2-4-13(14)18/h2-7,21H,8H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9904 kcal/mol

Physical Properties
Molecular Weight: 328.299 g/mol	logS: -3.89827	SlogP: 2.22892	Reactive groups: 0

Topological Properties
Globularity: 0.0238058	Sterimol/B1: 2.0669	Sterimol/B2: 2.53886	Sterimol/B3: 3.17647
Sterimol/B4: 8.54023	Sterimol/L: 15.9955

Surface and Volume Properties
Accessible surface: 544.218	Positive charged surface: 332.715	Negative charged surface: 211.504	Volume: 283.5
Hydrophobic surface: 397.009	Hydrophilic surface: 147.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.