CHEMBRIDGE-ZINC02845787

MMsINC code: MMs00725779

• Type: Neutral
• Formula: C₁₅H₁₆N₂O₈
• SMILES: OC(=O)c1cc(NC(=O)CCC(O)=O)c(NC(=O)CCC(O)=O)cc1
• InChI: InChI=1/C15H16N2O8/c18-11(3-5-13(20)21)16-9-2-1-8(15(24)25)7-10(9)17-12(19)4-6-14(22)23/h1-2,7H,3-6H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)

Potential Energy
Epot(MMFF94)=49.9919 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: 0.0176563
• Sterimol/B1: 2.61212
• Sterimol/B2: 3.04483
• Sterimol/B3: 4.41647
• Sterimol/B4: 9.18714
• Sterimol/L: 17.3726

Surface and Volume Properties

• Accessible surface: 598.72
• Positive charged surface: 371.708
• Negative charged surface: 227.012
• Volume: 296
• Hydrophobic surface: 232.781
• Hydrophilic surface: 365.939

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