PUBCHEM-ZINC03870018

MMsINC code: MMs03079168

• Type: Neutral
• Formula: C₁₀H₁₈N₄O₆
• SMILES: OC(=O)C(N\C(=N\CCCC(N)C(O)=O)\N)CC(O)=O
• InChI: InChI=1/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=8.99227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.276 g/mol
• logS: 0.23057
• SlogP: -1.9893
• Reactive groups: 0

Topological Properties

• Globularity: 0.04867
• Sterimol/B1: 2.6125
• Sterimol/B2: 3.79672
• Sterimol/B3: 3.928
• Sterimol/B4: 5.53439
• Sterimol/L: 16.6894

Surface and Volume Properties

• Accessible surface: 532.966
• Positive charged surface: 356.096
• Negative charged surface: 176.869
• Volume: 252.125
• Hydrophobic surface: 147.245
• Hydrophilic surface: 385.721

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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