SIAL-ZINC04545890

MMsINC code: MMs03921981

• Type: Neutral
• Formula: C₁₀H₁₆N₂O₇
• SMILES: OC(=O)C(NC(=O)CCC(N)C(O)=O)CCC(O)=O
• InChI: InChI=1/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=29.3629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.245 g/mol
• logS: 0.39063
• SlogP: -1.3873
• Reactive groups: 0

Topological Properties

• Globularity: 0.0463429
• Sterimol/B1: 2.72758
• Sterimol/B2: 3.29528
• Sterimol/B3: 4.96208
• Sterimol/B4: 5.41007
• Sterimol/L: 15.1066

Surface and Volume Properties

• Accessible surface: 504.018
• Positive charged surface: 315.843
• Negative charged surface: 188.175
• Volume: 233.375
• Hydrophobic surface: 138.597
• Hydrophilic surface: 365.421

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