MMsINC Database Search


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MMsINC code: MMs03537594

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C11H16N2O6/c14-4-3-12-9(17)1-2-13(11(12)18)10-5-7(16)8(6-15)19-10/h1-2,7-8,10,14-16H,3-6H2/t7-,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6569 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: 0.03257	SlogP: -1.7752	Reactive groups: 0

Topological Properties
Globularity: 0.133915	Sterimol/B1: 2.54005	Sterimol/B2: 3.95726	Sterimol/B3: 4.61866
Sterimol/B4: 5.59366	Sterimol/L: 13.3453

Surface and Volume Properties
Accessible surface: 472.977	Positive charged surface: 339.017	Negative charged surface: 133.961	Volume: 232.75
Hydrophobic surface: 257.525	Hydrophilic surface: 215.452

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.