PUBCHEM-ZINC05884049

MMsINC code: MMs03427827

• Type: Neutral
• Formula: C₁₁H₂₀N₂O₈
• SMILES: OC(C(NC(=O)C)C(=O)CC(N)C(O)=O)C(O)C(O)CO
• InChI: InChI=1/C11H20N2O8/c1-4(15)13-8(6(16)2-5(12)11(20)21)10(19)9(18)7(17)3-14/h5,7-10,14,17-19H,2-3,12H2,1H3,(H,13,15)(H,20,21)/t5-,7-,8-,9-,10-/m1/s1

Potential Energy
Epot(MMFF94)=99.8501 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.287 g/mol
• logS: 1.13922
• SlogP: -4.0628
• Reactive groups: 1

Topological Properties

• Globularity: 0.0954114
• Sterimol/B1: 2.07842
• Sterimol/B2: 3.23093
• Sterimol/B3: 3.86032
• Sterimol/B4: 8.63208
• Sterimol/L: 14.6849

Surface and Volume Properties

• Accessible surface: 519.913
• Positive charged surface: 344.218
• Negative charged surface: 175.694
• Volume: 263
• Hydrophobic surface: 185.104
• Hydrophilic surface: 334.809

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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