NCID-ZINC05647887

MMsINC code: MMs02482664

• Type: Neutral
• Formula: C₁₂H₁₆N₂O₆
• SMILES: O1C(CCC(O)=O)C(O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C12H16N2O6/c1-6-5-14(12(19)13-11(6)18)9-4-7(15)8(20-9)2-3-10(16)17/h5,7-9,15H,2-4H2,1H3,(H,16,17)(H,13,18,19)/t7-,8+,9-/m1/s1

Potential Energy
Epot(MMFF94)=7.98489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.268 g/mol
• logS: -0.57498
• SlogP: -0.2173
• Reactive groups: 0

Topological Properties

• Globularity: 0.113557
• Sterimol/B1: 2.32657
• Sterimol/B2: 3.72649
• Sterimol/B3: 5.08902
• Sterimol/B4: 6.01129
• Sterimol/L: 14.9261

Surface and Volume Properties

• Accessible surface: 492.89
• Positive charged surface: 322.728
• Negative charged surface: 170.162
• Volume: 245.875
• Hydrophobic surface: 242.75
• Hydrophilic surface: 250.14

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1