PUBCHEM-ZINC03841504

MMsINC code: MMs03077751

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(O)=O)CO)C
• InChI: InChI=1/C14H18N2O6/c1-9(12(18)16-11(7-17)13(19)20)15-14(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,17H,7-8H2,1H3,(H,15,21)(H,16,18)(H,19,20)/t9-,11+/m1/s1

Potential Energy
Epot(MMFF94)=39.808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.306 g/mol
• logS: -1.90091
• SlogP: 0.1294
• Reactive groups: 0

Topological Properties

• Globularity: 0.0583825
• Sterimol/B1: 2.14642
• Sterimol/B2: 3.41987
• Sterimol/B3: 3.7926
• Sterimol/B4: 6.27947
• Sterimol/L: 18.3736

Surface and Volume Properties

• Accessible surface: 574.947
• Positive charged surface: 363.229
• Negative charged surface: 211.717
• Volume: 281.875
• Hydrophobic surface: 326.611
• Hydrophilic surface: 248.336

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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