NCID-ZINC05327900

MMsINC code: MMs02451192

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=131.285 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: 0.408575
• Sterimol/B1: 2.38585
• Sterimol/B2: 2.73541
• Sterimol/B3: 6.93901
• Sterimol/B4: 8.33507
• Sterimol/L: 12.0543

Surface and Volume Properties

• Accessible surface: 501
• Positive charged surface: 307.378
• Negative charged surface: 193.622
• Volume: 301.5
• Hydrophobic surface: 270.207
• Hydrophilic surface: 230.793

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