PUBCHEM-ZINC04544099

MMsINC code: MMs03131671

• Type: Neutral
• Formula: C₁₂H₂₀N₂O₈
• SMILES: OC(=O)C(N(CCN(C(C(O)=O)C)CC(O)=O)CC(O)=O)C
• InChI: InChI=1/C12H20N2O8/c1-7(11(19)20)13(5-9(15)16)3-4-14(6-10(17)18)8(2)12(21)22/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t7-,8+

Potential Energy
Epot(MMFF94)=190.123 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.298 g/mol
• logS: -0.0241
• SlogP: -1.2942
• Reactive groups: 0

Topological Properties

• Globularity: 0.157747
• Sterimol/B1: 2.64597
• Sterimol/B2: 2.85231
• Sterimol/B3: 4.51012
• Sterimol/B4: 7.20571
• Sterimol/L: 13.7131

Surface and Volume Properties

• Accessible surface: 505.17
• Positive charged surface: 324.602
• Negative charged surface: 180.568
• Volume: 269.875
• Hydrophobic surface: 156.227
• Hydrophilic surface: 348.943

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• 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: 0
• Oprea's lead like rule: 0