PUBCHEM-ZINC06442455

MMsINC code: MMs03732391

• Type: Neutral
• Formula: C₂₀H₁₈O₆
• SMILES: o1c2c3c(c1)C(O)C(OC)C(O)C3(c1c(c3c(cc1)C(=O)CC3)C2=O)C
• InChI: InChI=1/C20H18O6/c1-20-11-5-3-8-9(4-6-12(8)21)13(11)16(23)17-14(20)10(7-26-17)15(22)18(25-2)19(20)24/h3,5,7,15,18-19,22,24H,4,6H2,1-2H3/t15-,18+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=144.318 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.358 g/mol
• logS: -3.67368
• SlogP: 1.77727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0798816
• Sterimol/B1: 2.07534
• Sterimol/B2: 4.38478
• Sterimol/B3: 5.43768
• Sterimol/B4: 5.63385
• Sterimol/L: 14.8904

Surface and Volume Properties

• Accessible surface: 525.952
• Positive charged surface: 341.628
• Negative charged surface: 184.323
• Volume: 311
• Hydrophobic surface: 355.587
• Hydrophilic surface: 170.365

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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