CHEMBLOCK-ZINC04017007

MMsINC code: MMs00541601

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₇
• SMILES: O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NC(C(OC)=O)CO
• InChI: InChI=1/C16H22N2O7/c1-10(20)13(14(21)17-12(8-19)15(22)24-2)18-16(23)25-9-11-6-4-3-5-7-11/h3-7,10,12-13,19-20H,8-9H2,1-2H3,(H,17,21)(H,18,23)/t10-,12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=65.6407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.359 g/mol
• logS: -2.1107
• SlogP: -0.4213
• Reactive groups: 0

Topological Properties

• Globularity: 0.0589903
• Sterimol/B1: 2.50026
• Sterimol/B2: 2.56675
• Sterimol/B3: 4.87269
• Sterimol/B4: 7.79717
• Sterimol/L: 19.2886

Surface and Volume Properties

• Accessible surface: 634.372
• Positive charged surface: 435.356
• Negative charged surface: 199.016
• Volume: 325.375
• Hydrophobic surface: 421.662
• Hydrophilic surface: 212.71

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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