PUBCHEM-ZINC03869610

MMsINC code: MMs03078703

• Type: Neutral
• Formula: C₁₁H₂₀N₄O₆
• SMILES: OC(=O)C(NC(CCC(O)=O)C(O)=O)CCCN=C(N)N
• InChI: InChI=1/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=19.5911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.303 g/mol
• logS: -0.15277
• SlogP: -1.5992
• Reactive groups: 0

Topological Properties

• Globularity: 0.157325
• Sterimol/B1: 3.20146
• Sterimol/B2: 4.69175
• Sterimol/B3: 5.82252
• Sterimol/B4: 7.20518
• Sterimol/L: 12.8992

Surface and Volume Properties

• Accessible surface: 546.988
• Positive charged surface: 367.902
• Negative charged surface: 179.086
• Volume: 269
• Hydrophobic surface: 129.834
• Hydrophilic surface: 417.154

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