MMsINC Database Search


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MMsINC code: MMs02511456

Type: Neutral
Formula: C₉H₁₁FN₂O₅

SMILES:

FC1=CN(C2COC(CO)C2O)C(=O)NC1=O

InChI:

InChI=1/C9H11FN2O5/c10-4-1-12(9(16)11-8(4)15)5-3-17-6(2-13)7(5)14/h1,5-7,13-14H,2-3H2,(H,11,15,16)/t5-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1598 kcal/mol

Physical Properties
Molecular Weight: 246.194 g/mol	logS: -0.5827	SlogP: -1.4214	Reactive groups: 0

Topological Properties
Globularity: 0.150343	Sterimol/B1: 2.88539	Sterimol/B2: 3.02716	Sterimol/B3: 4.01067
Sterimol/B4: 4.75102	Sterimol/L: 12.1631

Surface and Volume Properties
Accessible surface: 394.68	Positive charged surface: 263.374	Negative charged surface: 131.305	Volume: 194
Hydrophobic surface: 210.921	Hydrophilic surface: 183.759

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.