CHEMDIV-ZINC00376879

MMsINC code: MMs00849747

• Type: Ionized
• Formula: C₁₈H₁₄NO₆-
• SMILES: O1C(C(CC1=O)C(=O)Nc1cc(O)c(cc1)C(=O)[O-])c1ccccc1
• InChI: InChI=1/C18H15NO6/c20-14-8-11(6-7-12(14)18(23)24)19-17(22)13-9-15(21)25-16(13)10-4-2-1-3-5-10/h1-8,13,16,20H,9H2,(H,19,22)(H,23,24)/p-1/t13-,16-/m1/s1

Potential Energy
Epot(MMFF94)=25.2122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.311 g/mol
• logS: -3.41818
• SlogP: 1.0941
• Reactive groups: 0

Topological Properties

• Globularity: 0.14016
• Sterimol/B1: 2.43044
• Sterimol/B2: 3.36505
• Sterimol/B3: 4.33874
• Sterimol/B4: 8.44663
• Sterimol/L: 14.3563

Surface and Volume Properties

• Accessible surface: 539.542
• Positive charged surface: 273.147
• Negative charged surface: 266.395
• Volume: 300
• Hydrophobic surface: 335.691
• Hydrophilic surface: 203.851

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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