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MMsINC code: MMs02442777

Type: Ionized
Formula: C₁₁H₁₈N₃O₆+

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=O)N(CC[NH3+])C1=O

InChI:

InChI=1/C11H17N3O6/c12-2-4-13-7(16)1-3-14(11(13)19)10-9(18)8(17)6(5-15)20-10/h1,3,6,8-10,15,17-18H,2,4-5,12H2/p+1/t6-,8+,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9398 kcal/mol

Physical Properties
Molecular Weight: 288.28 g/mol	logS: 0.56737	SlogP: -3.5548	Reactive groups: 0

Topological Properties
Globularity: 0.05648	Sterimol/B1: 2.56154	Sterimol/B2: 2.85448	Sterimol/B3: 3.46802
Sterimol/B4: 6.91038	Sterimol/L: 14.6777

Surface and Volume Properties
Accessible surface: 485.346	Positive charged surface: 356.761	Negative charged surface: 128.585	Volume: 248
Hydrophobic surface: 236.083	Hydrophilic surface: 249.263

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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: 0

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Parent related molecule:

MMs02442776
NCID-ZINC05119265