NCID-ZINC05566249

MMsINC code: MMs02475391

• Type: Neutral
• Formula: C₁₉H₂₂O₆
• SMILES: O1C/2=CC(=O)C1(CC1OC(O)(C(C)=C)C3(C1C(OC3=O)\C=C\2/C)C)C
• InChI: InChI=1/C19H22O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,12-13,15,22H,1,8H2,2-5H3/b10-6-/t12-,13-,15+,17+,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=144.175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.379 g/mol
• logS: -3.11322
• SlogP: 1.7897
• Reactive groups: 1

Topological Properties

• Globularity: 0.187367
• Sterimol/B1: 2.38224
• Sterimol/B2: 3.51348
• Sterimol/B3: 4.09409
• Sterimol/B4: 7.85
• Sterimol/L: 13.4175

Surface and Volume Properties

• Accessible surface: 517.01
• Positive charged surface: 304.154
• Negative charged surface: 212.856
• Volume: 315.5
• Hydrophobic surface: 311.85
• Hydrophilic surface: 205.16

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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