MMsINC Database Search


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MMsINC code: MMs02903163

Type: Neutral
Formula: C₉H₁₀F₂N₂O₅

SMILES:

FC1C(O)C(OC1N1C=C(F)C(=O)NC1=O)CO

InChI:

InChI=1/C9H10F2N2O5/c10-3-1-13(9(17)12-7(3)16)8-5(11)6(15)4(2-14)18-8/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6028 kcal/mol

Physical Properties
Molecular Weight: 264.184 g/mol	logS: -0.78712	SlogP: -0.7059	Reactive groups: 0

Topological Properties
Globularity: 0.0720979	Sterimol/B1: 3.05585	Sterimol/B2: 3.12533	Sterimol/B3: 3.16215
Sterimol/B4: 5.54508	Sterimol/L: 12.4098

Surface and Volume Properties
Accessible surface: 414.512	Positive charged surface: 243.838	Negative charged surface: 170.675	Volume: 196.125
Hydrophobic surface: 173.149	Hydrophilic surface: 241.363

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.