NCID-ZINC01640616

MMsINC code: MMs02282629

• Type: Neutral
• Formula: C₁₉H₁₆O₈
• SMILES: OC(=O)c1cc(Cc2cc(C(O)=O)c(cc2C)C(O)=O)c(cc1C(O)=O)C
• InChI: InChI=1/C19H16O8/c1-8-3-12(16(20)21)14(18(24)25)6-10(8)5-11-7-15(19(26)27)13(17(22)23)4-9(11)2/h3-4,6-7H,5H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)

Potential Energy
Epot(MMFF94)=104.042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.329 g/mol
• logS: -4.3267
• SlogP: 2.68701
• Reactive groups: 0

Topological Properties

• Globularity: 0.209226
• Sterimol/B1: 2.33447
• Sterimol/B2: 4.05182
• Sterimol/B3: 6.35066
• Sterimol/B4: 7.72791
• Sterimol/L: 14.7735

Surface and Volume Properties

• Accessible surface: 580.502
• Positive charged surface: 336.838
• Negative charged surface: 243.663
• Volume: 319.375
• Hydrophobic surface: 245.354
• Hydrophilic surface: 335.148

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