MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03422972

Type: Neutral
Formula: C₁₂H₁₈N₂O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(C)C(=O)N=C1OCC

InChI:

InChI=1/C12H18N2O5/c1-3-18-12-13-11(17)7(2)5-14(12)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)=32.7814 kcal/mol

Physical Properties
Molecular Weight: 270.285 g/mol	logS: -0.95049	SlogP: -0.4069	Reactive groups: 0

Topological Properties
Globularity: 0.162889	Sterimol/B1: 1.969	Sterimol/B2: 3.95854	Sterimol/B3: 4.4743
Sterimol/B4: 9.01465	Sterimol/L: 12.9261

Surface and Volume Properties
Accessible surface: 507.302	Positive charged surface: 361.25	Negative charged surface: 146.052	Volume: 249.25
Hydrophobic surface: 308.882	Hydrophilic surface: 198.42

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.