MMsINC Database Search


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MMsINC code: MMs02369840

Type: Neutral
Formula: C₁₃H₂₀N₂O₆

SMILES:

O1C(COC)C(OC)C(OC)C1N1C=CC(=O)N(C)C1=O

InChI:

InChI=1/C13H20N2O6/c1-14-9(16)5-6-15(13(14)17)12-11(20-4)10(19-3)8(21-12)7-18-2/h5-6,8,10-12H,7H2,1-4H3/t8-,10+,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8018 kcal/mol

Physical Properties
Molecular Weight: 300.311 g/mol	logS: -0.8012	SlogP: -0.2046	Reactive groups: 0

Topological Properties
Globularity: 0.244368	Sterimol/B1: 2.29887	Sterimol/B2: 3.50996	Sterimol/B3: 6.27721
Sterimol/B4: 7.89356	Sterimol/L: 13.613

Surface and Volume Properties
Accessible surface: 529.063	Positive charged surface: 434.19	Negative charged surface: 94.8728	Volume: 275.875
Hydrophobic surface: 444.283	Hydrophilic surface: 84.78

Pharmacophoric Properties
Hydrogen bond donors: 0	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.