MMsINC Database Search


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MMsINC code: MMs02442384

Type: Neutral
Formula: C₉H₁₁FN₂O₅

SMILES:

FCC1OC(N2C=CC(=O)NC2=O)C(O)C1O

InChI:

InChI=1/C9H11FN2O5/c10-3-4-6(14)7(15)8(17-4)12-2-1-5(13)11-9(12)16/h1-2,4,6-8,14-15H,3H2,(H,11,13,16)/t4-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1922 kcal/mol

Physical Properties
Molecular Weight: 246.194 g/mol	logS: -0.39788	SlogP: -1.5319	Reactive groups: 1

Topological Properties
Globularity: 0.120819	Sterimol/B1: 2.52242	Sterimol/B2: 2.88741	Sterimol/B3: 3.84496
Sterimol/B4: 5.74534	Sterimol/L: 11.3576

Surface and Volume Properties
Accessible surface: 395.457	Positive charged surface: 234.737	Negative charged surface: 160.719	Volume: 191.375
Hydrophobic surface: 157.498	Hydrophilic surface: 237.959

Pharmacophoric Properties
Hydrogen bond donors: 3	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.