NCID-ZINC05760340

MMsINC code: MMs02495994

• Type: Neutral
• Formula: C₁₇H₂₂O₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(=CC2)C(OC)=O)C(O)=O
• InChI: InChI=1/C17H22O11/c1-25-15(24)7-3-2-6-8(14(22)23)5-26-16(10(6)7)28-17-13(21)12(20)11(19)9(4-18)27-17/h3,5-6,9-13,16-21H,2,4H2,1H3,(H,22,23)/t6-,9+,10+,11-,12-,13+,16+,17-/m1/s1

Potential Energy
Epot(MMFF94)=98.3716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.352 g/mol
• logS: -0.20441
• SlogP: -2.1368
• Reactive groups: 0

Topological Properties

• Globularity: 0.24575
• Sterimol/B1: 2.07299
• Sterimol/B2: 4.26986
• Sterimol/B3: 5.6501
• Sterimol/B4: 10.404
• Sterimol/L: 13.5204

Surface and Volume Properties

• Accessible surface: 605.461
• Positive charged surface: 445.486
• Negative charged surface: 159.975
• Volume: 335.875
• Hydrophobic surface: 301.266
• Hydrophilic surface: 304.195

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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