SIAL-ZINC04534090

MMsINC code: MMs03919075

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

Potential Energy
Epot(MMFF94)=25.1462 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: 0.0587789
• Sterimol/B1: 2.99626
• Sterimol/B2: 3.70759
• Sterimol/B3: 3.71445
• Sterimol/B4: 7.45266
• Sterimol/L: 14.7716

Surface and Volume Properties

• Accessible surface: 531.32
• Positive charged surface: 322.497
• Negative charged surface: 208.823
• Volume: 255.875
• Hydrophobic surface: 192.357
• Hydrophilic surface: 338.963

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