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MMsINC code: MMs03898044

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1n1cc(nc1)C(OCC)=O

InChI:

InChI=1/C11H16N2O6/c1-2-18-11(17)6-3-13(5-12-6)10-9(16)8(15)7(4-14)19-10/h3,5,7-10,14-16H,2,4H2,1H3/t7-,8+,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3958 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: -0.30956	SlogP: -1.2332	Reactive groups: 0

Topological Properties
Globularity: 0.0498076	Sterimol/B1: 3.03075	Sterimol/B2: 3.40648	Sterimol/B3: 3.68135
Sterimol/B4: 5.52251	Sterimol/L: 16.3208

Surface and Volume Properties
Accessible surface: 505.72	Positive charged surface: 361.559	Negative charged surface: 144.161	Volume: 239.375
Hydrophobic surface: 258.592	Hydrophilic surface: 247.128

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03898045
PUBCHEM-ZINC06907908