MMsINC Database Search


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MMsINC code: MMs03459932

Type: Neutral
Formula: C₁₂H₁₈N₂O₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8584 kcal/mol

Physical Properties
Molecular Weight: 270.285 g/mol	logS: -0.51413	SlogP: -0.3575	Reactive groups: 0

Topological Properties
Globularity: 0.132814	Sterimol/B1: 2.3186	Sterimol/B2: 3.76221	Sterimol/B3: 4.31844
Sterimol/B4: 6.70979	Sterimol/L: 13.5465

Surface and Volume Properties
Accessible surface: 487.049	Positive charged surface: 339.901	Negative charged surface: 147.148	Volume: 245.125
Hydrophobic surface: 296.136	Hydrophilic surface: 190.913

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.