PUBCHEM-ZINC05112973

MMsINC code: MMs03201388

• Type: Neutral
• Formula: C₁₀H₁₇N₃O₇
• SMILES: OC(=O)C(N)CCC(=O)NC(C(=O)NCC(O)=O)CO
• InChI: InChI=1/C10H17N3O7/c11-5(10(19)20)1-2-7(15)13-6(4-14)9(18)12-3-8(16)17/h5-6,14H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=48.0961 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.26 g/mol
• logS: 0.50013
• SlogP: -3.1436
• Reactive groups: 0

Topological Properties

• Globularity: 0.040454
• Sterimol/B1: 2.65428
• Sterimol/B2: 3.69716
• Sterimol/B3: 3.97755
• Sterimol/B4: 4.05216
• Sterimol/L: 17.9323

Surface and Volume Properties

• Accessible surface: 536.738
• Positive charged surface: 365.425
• Negative charged surface: 171.314
• Volume: 247.25
• Hydrophobic surface: 159.837
• Hydrophilic surface: 376.901

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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