NCID-ZINC05495961

MMsINC code: MMs02467421

• Type: Ionized
• Formula: C₁₃H₂₁N₄O₈-
• SMILES: OCC(NC(=O)CNC(=O)C([NH3+])C)C(=O)NC(CCC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C13H22N4O8/c1-6(14)11(22)15-4-9(19)16-8(5-18)12(23)17-7(13(24)25)2-3-10(20)21/h6-8,18H,2-5,14H2,1H3,(H,15,22)(H,16,19)(H,17,23)(H,20,21)(H,24,25)/p-1/t6-,7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=62.105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.331 g/mol
• logS: -0.49616
• SlogP: -7.0251
• Reactive groups: 0

Topological Properties

• Globularity: 0.0466005
• Sterimol/B1: 2.66148
• Sterimol/B2: 3.64314
• Sterimol/B3: 4.92512
• Sterimol/B4: 5.19845
• Sterimol/L: 19.673

Surface and Volume Properties

• Accessible surface: 616.665
• Positive charged surface: 378.233
• Negative charged surface: 238.432
• Volume: 309.875
• Hydrophobic surface: 220.846
• Hydrophilic surface: 395.819

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 4
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0