NCID-ZINC01729366

MMsINC code: MMs02352465

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=58.5675 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: 0.148659
• Sterimol/B1: 2.4176
• Sterimol/B2: 3.94567
• Sterimol/B3: 4.56575
• Sterimol/B4: 8.42785
• Sterimol/L: 16.3014

Surface and Volume Properties

• Accessible surface: 546.63
• Positive charged surface: 364.643
• Negative charged surface: 181.987
• Volume: 292.75
• Hydrophobic surface: 292.465
• Hydrophilic surface: 254.165

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