MMsINC Database Search


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MMsINC code: MMs03782138

Type: Neutral
Formula: C₁₁H₁₂FIN₂O₅

SMILES:

I\C=C\C1=CN(C2OC(CO)C(O)C2F)C(=O)NC1=O

InChI:

InChI=1/C11H12FIN2O5/c12-7-8(17)6(4-16)20-10(7)15-3-5(1-2-13)9(18)14-11(15)19/h1-3,6-8,10,16-17H,4H2,(H,14,18,19)/b2-1+/t6-,7-,8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7253 kcal/mol

Physical Properties
Molecular Weight: 398.128 g/mol	logS: -2.48831	SlogP: 0.3158	Reactive groups: 0

Topological Properties
Globularity: 0.114509	Sterimol/B1: 3.25552	Sterimol/B2: 3.62622	Sterimol/B3: 3.84071
Sterimol/B4: 4.21189	Sterimol/L: 15.8128

Surface and Volume Properties
Accessible surface: 504.701	Positive charged surface: 248.93	Negative charged surface: 255.771	Volume: 256.875
Hydrophobic surface: 274.603	Hydrophilic surface: 230.098

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.