PUBCHEM-ZINC06274161

MMsINC code: MMs03652831

• Type: Neutral
• Formula: C₁₃H₂₄N₄O₆
• SMILES: OC1C(NC(=O)NCCC)CC(O)(CC1O)C(=O)NCC(=O)N
• InChI: InChI=1/C13H24N4O6/c1-2-3-15-12(22)17-7-4-13(23,5-8(18)10(7)20)11(21)16-6-9(14)19/h7-8,10,18,20,23H,2-6H2,1H3,(H2,14,19)(H,16,21)(H2,15,17,22)/t7-,8-,10+,13-/m0/s1

Potential Energy
Epot(MMFF94)=51.3248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.357 g/mol
• logS: -0.5292
• SlogP: -3.0876
• Reactive groups: 1

Topological Properties

• Globularity: 0.0420434
• Sterimol/B1: 2.77613
• Sterimol/B2: 2.85173
• Sterimol/B3: 3.80526
• Sterimol/B4: 5.91922
• Sterimol/L: 19.9032

Surface and Volume Properties

• Accessible surface: 588.902
• Positive charged surface: 441.098
• Negative charged surface: 147.805
• Volume: 299.25
• Hydrophobic surface: 263.821
• Hydrophilic surface: 325.081

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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