NCID-ZINC05439062

MMsINC code: MMs02462689

• Type: Neutral
• Formula: C₁₇H₂₂O₇
• SMILES: O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(CC1OC(=O)C)C
• InChI: InChI=1/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13+,14-,15-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=162.592 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.356 g/mol
• logS: -1.76651
• SlogP: -0.2669
• Reactive groups: 1

Topological Properties

• Globularity: 0.310902
• Sterimol/B1: 3.3062
• Sterimol/B2: 3.58846
• Sterimol/B3: 4.75416
• Sterimol/B4: 7.61871
• Sterimol/L: 11.5335

Surface and Volume Properties

• Accessible surface: 512.518
• Positive charged surface: 335.338
• Negative charged surface: 177.18
• Volume: 299.25
• Hydrophobic surface: 340.22
• Hydrophilic surface: 172.298

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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