MMsINC Database Search


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MMsINC code: MMs02439790

Type: Neutral
Formula: C₁₃H₁₅FN₂O₇

SMILES:

FCC1OC(N2C=CC(=O)NC2=O)C(OC(=O)C)C1OC(=O)C

InChI:

InChI=1/C13H15FN2O7/c1-6(17)21-10-8(5-14)23-12(11(10)22-7(2)18)16-4-3-9(19)15-13(16)20/h3-4,8,10-12H,5H2,1-2H3,(H,15,19,20)/t8-,10+,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6369 kcal/mol

Physical Properties
Molecular Weight: 330.268 g/mol	logS: -1.63402	SlogP: -0.3903	Reactive groups: 1

Topological Properties
Globularity: 0.150684	Sterimol/B1: 3.92218	Sterimol/B2: 4.27165	Sterimol/B3: 4.97995
Sterimol/B4: 5.93356	Sterimol/L: 13.8525

Surface and Volume Properties
Accessible surface: 518.177	Positive charged surface: 283.384	Negative charged surface: 234.793	Volume: 267.5
Hydrophobic surface: 278.056	Hydrophilic surface: 240.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.