NCID-ZINC05274109

MMsINC code: MMs02450760

• Type: Ionized
• Formula: C₁₅H₂₅N₄O₈-
• SMILES: OCC(NC(=O)CNC(=O)C([NH3+])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C15H26N4O8/c1-7(2)12(16)14(25)17-5-10(21)18-9(6-20)13(24)19-8(15(26)27)3-4-11(22)23/h7-9,12,20H,3-6,16H2,1-2H3,(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27)/p-1/t8-,9+,12-/m0/s1

Potential Energy
Epot(MMFF94)=76.1808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.385 g/mol
• logS: -0.8997
• SlogP: -6.389
• Reactive groups: 0

Topological Properties

• Globularity: 0.0532835
• Sterimol/B1: 3.6399
• Sterimol/B2: 3.71161
• Sterimol/B3: 4.27556
• Sterimol/B4: 6.7424
• Sterimol/L: 18.7946

Surface and Volume Properties

• Accessible surface: 665.445
• Positive charged surface: 405.678
• Negative charged surface: 259.767
• Volume: 349.375
• Hydrophobic surface: 256.636
• Hydrophilic surface: 408.809

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