PUBCHEM-ZINC05601309

MMsINC code: MMs03320709

• Type: Neutral
• Formula: C₂₁H₂₆O₇
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)C(C)=C)CC(C1C2C(=CC1)CO)COC(=O)C
• InChI: InChI=1/C21H26O7/c1-10(2)20(24)27-16-7-14(9-26-12(4)23)15-6-5-13(8-22)18(15)19-17(16)11(3)21(25)28-19/h5,14-19,22H,1,3,6-9H2,2,4H3/t14-,15-,16-,17-,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=126.824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.432 g/mol
• logS: -2.66356
• SlogP: 1.7099
• Reactive groups: 0

Topological Properties

• Globularity: 0.110584
• Sterimol/B1: 2.9797
• Sterimol/B2: 3.79288
• Sterimol/B3: 3.92887
• Sterimol/B4: 9.48935
• Sterimol/L: 15.8442

Surface and Volume Properties

• Accessible surface: 631.712
• Positive charged surface: 391.161
• Negative charged surface: 240.551
• Volume: 367.375
• Hydrophobic surface: 371.771
• Hydrophilic surface: 259.941

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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