NCID-ZINC05327901

MMsINC code: MMs02451193

• Type: Neutral
• Formula: C₁₇H₂₂O₇
• SMILES: O1C2C(CC3(C(C=CC3=O)C(C)C2OC(=O)C)C)C(O)(CO)C1=O
• InChI: InChI=1/C17H22O7/c1-8-10-4-5-12(20)16(10,3)6-11-14(13(8)23-9(2)19)24-15(21)17(11,22)7-18/h4-5,8,10-11,13-14,18,22H,6-7H2,1-3H3/t8-,10-,11-,13-,14+,16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=186.932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.356 g/mol
• logS: -1.68922
• SlogP: -0.0157
• Reactive groups: 1

Topological Properties

• Globularity: 0.236942
• Sterimol/B1: 2.63681
• Sterimol/B2: 4.14096
• Sterimol/B3: 5.76912
• Sterimol/B4: 6.53199
• Sterimol/L: 11.9709

Surface and Volume Properties

• Accessible surface: 509.662
• Positive charged surface: 305.84
• Negative charged surface: 203.822
• Volume: 296.875
• Hydrophobic surface: 269.703
• Hydrophilic surface: 239.959

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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