MMsINC Database Search


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MMsINC code: MMs02504871

Type: Neutral
Formula: C₁₀H₁₃FN₂O₅

SMILES:

FC1CC(OC1CO)N1C=C(CO)C(=O)NC1=O

InChI:

InChI=1/C10H13FN2O5/c11-6-1-8(18-7(6)4-15)13-2-5(3-14)9(16)12-10(13)17/h2,6-8,14-15H,1,3-4H2,(H,12,16,17)/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.30398 kcal/mol

Physical Properties
Molecular Weight: 260.221 g/mol	logS: -0.60924	SlogP: -0.7203	Reactive groups: 0

Topological Properties
Globularity: 0.0627911	Sterimol/B1: 2.80843	Sterimol/B2: 3.22486	Sterimol/B3: 4.6436
Sterimol/B4: 5.17441	Sterimol/L: 12.0836

Surface and Volume Properties
Accessible surface: 438.81	Positive charged surface: 291.739	Negative charged surface: 147.071	Volume: 212.25
Hydrophobic surface: 180.228	Hydrophilic surface: 258.582

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.