MMsINC Database Search


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MMsINC code: MMs03724386

Type: Neutral
Formula: C₁₂H₁₈N₂O₅

SMILES:

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

InChI:

InChI=1/C12H18N2O5/c1-3-12(6-15)8(16)4-9(19-12)14-5-7(2)10(17)13-11(14)18/h5,8-9,15-16H,3-4,6H2,1-2H3,(H,13,17,18)/t8-,9+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6103 kcal/mol

Physical Properties
Molecular Weight: 270.285 g/mol	logS: -0.82189	SlogP: -0.3096	Reactive groups: 0

Topological Properties
Globularity: 0.0956646	Sterimol/B1: 3.02075	Sterimol/B2: 3.46267	Sterimol/B3: 4.02791
Sterimol/B4: 5.05647	Sterimol/L: 14.0072

Surface and Volume Properties
Accessible surface: 470.822	Positive charged surface: 320.455	Negative charged surface: 150.367	Volume: 243
Hydrophobic surface: 264.294	Hydrophilic surface: 206.528

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.