PUBCHEM-ZINC05997218

MMsINC code: MMs03481221

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₆
• SMILES: O(C(=O)C(NC(=O)C(NC=O)CC(O)=O)Cc1ccccc1)C
• InChI: InChI=1/C15H18N2O6/c1-23-15(22)12(7-10-5-3-2-4-6-10)17-14(21)11(16-9-18)8-13(19)20/h2-6,9,11-12H,7-8H2,1H3,(H,16,18)(H,17,21)(H,19,20)/t11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=69.7947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.317 g/mol
• logS: -1.94726
• SlogP: -0.52383
• Reactive groups: 0

Topological Properties

• Globularity: 0.150402
• Sterimol/B1: 2.34576
• Sterimol/B2: 3.1921
• Sterimol/B3: 4.3143
• Sterimol/B4: 9.52333
• Sterimol/L: 14.2835

Surface and Volume Properties

• Accessible surface: 553.591
• Positive charged surface: 367.87
• Negative charged surface: 185.722
• Volume: 292.625
• Hydrophobic surface: 341.575
• Hydrophilic surface: 212.016

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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