PUBCHEM-ZINC06096515

MMsINC code: MMs03542617

• Type: Neutral
• Formula: C₁₄H₁₆N₂O₆
• SMILES: OC(=O)C(NC(=O)C(NC=O)CC(O)=O)Cc1ccccc1
• InChI: InChI=1/C14H16N2O6/c17-8-15-10(7-12(18)19)13(20)16-11(14(21)22)6-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=62.6519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.29 g/mol
• logS: -1.53493
• SlogP: -0.61223
• Reactive groups: 0

Topological Properties

• Globularity: 0.175706
• Sterimol/B1: 2.46033
• Sterimol/B2: 3.75228
• Sterimol/B3: 4.56534
• Sterimol/B4: 8.76028
• Sterimol/L: 13.64

Surface and Volume Properties

• Accessible surface: 523.288
• Positive charged surface: 318.017
• Negative charged surface: 205.271
• Volume: 272.375
• Hydrophobic surface: 265.716
• Hydrophilic surface: 257.572

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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