MMsINC Database Search


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MMsINC code: MMs00755150

Type: Neutral
Formula: C₁₁H₁₆N₂O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(C)C(=O)N(C)C1=O

InChI:

InChI=1/C11H16N2O5/c1-6-4-13(11(17)12(2)10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,3,5H2,1-2H3/t7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4004 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -0.18692	SlogP: -0.7476	Reactive groups: 0

Topological Properties
Globularity: 0.0823317	Sterimol/B1: 1.98377	Sterimol/B2: 3.07278	Sterimol/B3: 3.71955
Sterimol/B4: 7.35356	Sterimol/L: 11.8557

Surface and Volume Properties
Accessible surface: 452.484	Positive charged surface: 334.238	Negative charged surface: 118.246	Volume: 226.75
Hydrophobic surface: 284.362	Hydrophilic surface: 168.122

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.