MMsINC Database Search


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MMsINC code: MMs02513920

Type: Neutral
Formula: C₁₃H₁₉FN₂O₆

SMILES:

FC1=CN(C2CC(O)C(OC2OC(C)C)CO)C(=O)NC1=O

InChI:

InChI=1/C13H19FN2O6/c1-6(2)21-12-8(3-9(18)10(5-17)22-12)16-4-7(14)11(19)15-13(16)20/h4,6,8-10,12,17-18H,3,5H2,1-2H3,(H,15,19,20)/t8-,9-,10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5951 kcal/mol

Physical Properties
Molecular Weight: 318.301 g/mol	logS: -1.46226	SlogP: -0.2802	Reactive groups: 0

Topological Properties
Globularity: 0.127541	Sterimol/B1: 3.357	Sterimol/B2: 3.40946	Sterimol/B3: 3.57559
Sterimol/B4: 7.18396	Sterimol/L: 14.13

Surface and Volume Properties
Accessible surface: 493.506	Positive charged surface: 322.607	Negative charged surface: 170.899	Volume: 269.625
Hydrophobic surface: 252.094	Hydrophilic surface: 241.412

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.