CHEMBRIDGE-ZINC03107243

MMsINC code: MMs00752404

• Type: Neutral
• Formula: C₁₅H₁₆N₂O₈
• SMILES: OC(=O)c1cc(NC(=O)CCC(O)=O)cc(NC(=O)CCC(O)=O)c1
• InChI: InChI=1/C15H16N2O8/c18-11(1-3-13(20)21)16-9-5-8(15(24)25)6-10(7-9)17-12(19)2-4-14(22)23/h5-7H,1-4H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)

Potential Energy
Epot(MMFF94)=39.3914 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.299 g/mol
• logS: -1.27782
• SlogP: 0.9914
• Reactive groups: 0

Topological Properties

• Globularity: 0.0136868
• Sterimol/B1: 2.66719
• Sterimol/B2: 3.08033
• Sterimol/B3: 5.1609
• Sterimol/B4: 5.17765
• Sterimol/L: 21.0769

Surface and Volume Properties

• Accessible surface: 604.581
• Positive charged surface: 379.678
• Negative charged surface: 224.903
• Volume: 297.875
• Hydrophobic surface: 225.772
• Hydrophilic surface: 378.809

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1