NCID-ZINC01729365

MMsINC code: MMs02352463

• Type: Neutral
• Formula: C₁₆H₂₀O₇
• SMILES: O(C)c1ccc(cc1)C(C(CC(O)=O)C(O)=O)CCCC(O)=O
• InChI: InChI=1/C16H20O7/c1-23-11-7-5-10(6-8-11)12(3-2-4-14(17)18)13(16(21)22)9-15(19)20/h5-8,12-13H,2-4,9H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=54.0526 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.329 g/mol
• logS: -1.56968
• SlogP: 2.2092
• Reactive groups: 0

Topological Properties

• Globularity: 0.161553
• Sterimol/B1: 2.41763
• Sterimol/B2: 4.03945
• Sterimol/B3: 4.58913
• Sterimol/B4: 8.32214
• Sterimol/L: 16.3281

Surface and Volume Properties

• Accessible surface: 548.766
• Positive charged surface: 368.32
• Negative charged surface: 180.446
• Volume: 293.875
• Hydrophobic surface: 293.386
• Hydrophilic surface: 255.38

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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