PUBCHEM-ZINC05736088

MMsINC code: MMs03365982

• Type: Neutral
• Formula: C₁₆H₁₆O₇
• SMILES: O1C(C)C2(O)C(CC1CC(O)=O)C(=O)c1c(C2=O)c(O)ccc1
• InChI: InChI=1/C16H16O7/c1-7-16(22)10(5-8(23-7)6-12(18)19)14(20)9-3-2-4-11(17)13(9)15(16)21/h2-4,7-8,10,17,22H,5-6H2,1H3,(H,18,19)/t7-,8-,10-,16+/m1/s1

Potential Energy
Epot(MMFF94)=74.9049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.297 g/mol
• logS: -2.03375
• SlogP: 0.7706
• Reactive groups: 0

Topological Properties

• Globularity: 0.163143
• Sterimol/B1: 2.29068
• Sterimol/B2: 2.4676
• Sterimol/B3: 5.31996
• Sterimol/B4: 7.13129
• Sterimol/L: 14.3809

Surface and Volume Properties

• Accessible surface: 490.406
• Positive charged surface: 296.481
• Negative charged surface: 193.925
• Volume: 271.25
• Hydrophobic surface: 258.476
• Hydrophilic surface: 231.93

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1