CHEMBRIDGE-ZINC04117654

MMsINC code: MMs00762012

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CCC(O)=O
• InChI: InChI=1/C16H20N2O6/c1-10(19)17-13(9-11-5-3-2-4-6-11)15(22)18-12(16(23)24)7-8-14(20)21/h2-6,12-13H,7-9H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=69.3366 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.344 g/mol
• logS: -1.84778
• SlogP: 0.16797
• Reactive groups: 0

Topological Properties

• Globularity: 0.101878
• Sterimol/B1: 2.20408
• Sterimol/B2: 2.63758
• Sterimol/B3: 4.8711
• Sterimol/B4: 8.55294
• Sterimol/L: 14.6039

Surface and Volume Properties

• Accessible surface: 585.343
• Positive charged surface: 346.08
• Negative charged surface: 239.263
• Volume: 308.25
• Hydrophobic surface: 334.907
• Hydrophilic surface: 250.436

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