MMsINC Database Search


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MMsINC code: MMs03409838

Type: Neutral
Formula: C₁₀H₁₄N₂O₅

SMILES:

O1C(CO)C(O)C(O)C1N1CC=CC=NC1=O

InChI:

InChI=1/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-3,6-9,13-15H,4-5H2/t6-,7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1121 kcal/mol

Physical Properties
Molecular Weight: 242.231 g/mol	logS: -0.05965	SlogP: -1.512	Reactive groups: 0

Topological Properties
Globularity: 0.123713	Sterimol/B1: 2.54757	Sterimol/B2: 3.46966	Sterimol/B3: 4.06751
Sterimol/B4: 5.17214	Sterimol/L: 12.5688

Surface and Volume Properties
Accessible surface: 429.539	Positive charged surface: 313.542	Negative charged surface: 115.997	Volume: 210.25
Hydrophobic surface: 196.58	Hydrophilic surface: 232.959

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.