PUBCHEM-ZINC05944693

MMsINC code: MMs03455450

• Type: Neutral
• Formula: C₁₄H₁₆N₂O₈
• SMILES: OC(=O)C(NC(=O)c1ccc(cc1)C(=O)NC(C(O)=O)CO)CO
• InChI: InChI=1/C14H16N2O8/c17-5-9(13(21)22)15-11(19)7-1-2-8(4-3-7)12(20)16-10(6-18)14(23)24/h1-4,9-10,17-18H,5-6H2,(H,15,19)(H,16,20)(H,21,22)(H,23,24)/t9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=72.4454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.288 g/mol
• logS: -1.26374
• SlogP: -1.9628
• Reactive groups: 0

Topological Properties

• Globularity: 0.0559095
• Sterimol/B1: 2.42006
• Sterimol/B2: 3.90287
• Sterimol/B3: 4.01202
• Sterimol/B4: 6.2434
• Sterimol/L: 17.0547

Surface and Volume Properties

• Accessible surface: 574.654
• Positive charged surface: 348.984
• Negative charged surface: 225.67
• Volume: 285
• Hydrophobic surface: 237.11
• Hydrophilic surface: 337.544

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: 1
• Oprea's lead like rule: 0