PUBCHEM-ZINC01532512

MMsINC code: MMs02813623

• Type: Neutral
• Formula: C₁₁H₁₆N₂O₈
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C)CC(O)=O)CCC(O)=O
• InChI: InChI=1/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=38.3913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.255 g/mol
• logS: 0.10383
• SlogP: -1.6
• Reactive groups: 0

Topological Properties

• Globularity: 0.0964102
• Sterimol/B1: 2.56113
• Sterimol/B2: 4.20071
• Sterimol/B3: 4.5204
• Sterimol/B4: 6.89127
• Sterimol/L: 13.9448

Surface and Volume Properties

• Accessible surface: 521.134
• Positive charged surface: 315.116
• Negative charged surface: 206.018
• Volume: 252.5
• Hydrophobic surface: 180.962
• Hydrophilic surface: 340.172

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: 0
• Oprea's lead like rule: 1