MMsINC Database Search


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MMsINC code: MMs02630819

Type: Neutral
Formula: C₁₁H₁₆N₂O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(C)C(=O)N=C1OC

InChI:

InChI=1/C11H16N2O5/c1-6-4-13(11(17-2)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,3,5H2,1-2H3/t7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3664 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -0.62328	SlogP: -0.797	Reactive groups: 0

Topological Properties
Globularity: 0.0712743	Sterimol/B1: 1.98061	Sterimol/B2: 2.83413	Sterimol/B3: 3.34786
Sterimol/B4: 8.85477	Sterimol/L: 12.3916

Surface and Volume Properties
Accessible surface: 474.763	Positive charged surface: 352.106	Negative charged surface: 122.658	Volume: 230.875
Hydrophobic surface: 306.942	Hydrophilic surface: 167.821

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.