NCID-ZINC04900026

MMsINC code: MMs02414670

• Type: Neutral
• Formula: C₂₀H₂₈O₆
• SMILES: O1C2C(C(C)C1=O)C(OC(=O)C=C(C)C)C1(C(C(C2)C)C(O)CC1=O)C
• InChI: InChI=1/C20H28O6/c1-9(2)6-15(23)26-18-16-11(4)19(24)25-13(16)7-10(3)17-12(21)8-14(22)20(17,18)5/h6,10-13,16-18,21H,7-8H2,1-5H3/t10-,11-,12+,13+,16+,17-,18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=275.213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.438 g/mol
• logS: -3.13452
• SlogP: 2.0381
• Reactive groups: 0

Topological Properties

• Globularity: 0.143471
• Sterimol/B1: 3.07712
• Sterimol/B2: 4.30113
• Sterimol/B3: 5.04264
• Sterimol/B4: 5.96914
• Sterimol/L: 14.8165

Surface and Volume Properties

• Accessible surface: 555.74
• Positive charged surface: 373.984
• Negative charged surface: 181.756
• Volume: 339.25
• Hydrophobic surface: 384.879
• Hydrophilic surface: 170.861

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1