MMsINC Database Search


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MMsINC code: MMs01080514

Type: Neutral
Formula: C₂₁H₁₇FN₂O₄

SMILES:

Fc1cc2c([nH]c(C(OCC)=O)c2CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C21H17FN2O4/c1-2-28-21(27)18-13(16-11-12(22)7-8-17(16)23-18)9-10-24-19(25)14-5-3-4-6-15(14)20(24)26/h3-8,11,23H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4166 kcal/mol

Physical Properties
Molecular Weight: 380.375 g/mol	logS: -5.21084	SlogP: 3.32237	Reactive groups: 0

Topological Properties
Globularity: 0.0193202	Sterimol/B1: 2.55356	Sterimol/B2: 2.71523	Sterimol/B3: 2.76132
Sterimol/B4: 11.8368	Sterimol/L: 16.0557

Surface and Volume Properties
Accessible surface: 626.664	Positive charged surface: 365.11	Negative charged surface: 257.318	Volume: 342.25
Hydrophobic surface: 488.364	Hydrophilic surface: 138.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.