SIAL-ZINC04534089

MMsINC code: MMs03919073

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=25.1282 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: 0.0587815
• Sterimol/B1: 2.99573
• Sterimol/B2: 3.70816
• Sterimol/B3: 3.71406
• Sterimol/B4: 7.45219
• Sterimol/L: 14.7715

Surface and Volume Properties

• Accessible surface: 530.462
• Positive charged surface: 320.303
• Negative charged surface: 210.159
• Volume: 255.5
• Hydrophobic surface: 193.361
• Hydrophilic surface: 337.101

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