MMsINC Database Search


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MMsINC code: MMs02442854

Type: Neutral
Formula: C₁₂H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.38 kcal/mol

Physical Properties
Molecular Weight: 284.268 g/mol	logS: -0.91098	SlogP: -0.519	Reactive groups: 0

Topological Properties
Globularity: 0.127282	Sterimol/B1: 2.5881	Sterimol/B2: 4.17216	Sterimol/B3: 5.04373
Sterimol/B4: 6.31082	Sterimol/L: 14.5097

Surface and Volume Properties
Accessible surface: 503.042	Positive charged surface: 325.956	Negative charged surface: 177.087	Volume: 247.5
Hydrophobic surface: 302.428	Hydrophilic surface: 200.614

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.