MMsINC Database Search


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MMsINC code: MMs00458512

Type: Neutral
Formula: C₁₁H₁₆N₂O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(CC)C(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0292 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -0.80813	SlogP: -0.6997	Reactive groups: 0

Topological Properties
Globularity: 0.137039	Sterimol/B1: 2.38344	Sterimol/B2: 3.60404	Sterimol/B3: 4.93486
Sterimol/B4: 5.24512	Sterimol/L: 13.5387

Surface and Volume Properties
Accessible surface: 458.376	Positive charged surface: 319.76	Negative charged surface: 138.615	Volume: 226.25
Hydrophobic surface: 231.481	Hydrophilic surface: 226.895

Pharmacophoric Properties
Hydrogen bond donors: 3	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.