MMsINC Database Search


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MMsINC code: MMs02505547

Type: Neutral
Formula: C₁₅H₂₀N₂O₉

SMILES:

O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC#N)C1OC(=O)C

InChI:

InChI=1/C15H20N2O9/c1-7(18)22-5-11-13(23-8(2)19)14(24-9(3)20)12(17-6-16)15(26-11)25-10(4)21/h11-15,17H,5H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3095 kcal/mol

Physical Properties
Molecular Weight: 372.33 g/mol	logS: -1.62514	SlogP: -0.859816	Reactive groups: 0

Topological Properties
Globularity: 0.230458	Sterimol/B1: 3.06677	Sterimol/B2: 4.70316	Sterimol/B3: 5.69021
Sterimol/B4: 9.39161	Sterimol/L: 13.7212

Surface and Volume Properties
Accessible surface: 611.61	Positive charged surface: 365.324	Negative charged surface: 246.287	Volume: 321.375
Hydrophobic surface: 389.903	Hydrophilic surface: 221.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.