IBS-ZINC02115420

MMsINC code: MMs01788598

• Type: Neutral
• Formula: C₂₀H₂₈O₆
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/C)\C)C1C(C2)(C)C(O)CCC1(O)C
• InChI: InChI=1/C20H28O6/c1-6-10(2)17(22)26-15-14-11(3)18(23)25-12(14)9-19(4)13(21)7-8-20(5,24)16(15)19/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6-/t12-,13-,14+,15+,16-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=123.885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.438 g/mol
• logS: -2.84115
• SlogP: 1.8941
• Reactive groups: 0

Topological Properties

• Globularity: 0.321703
• Sterimol/B1: 2.14525
• Sterimol/B2: 3.96559
• Sterimol/B3: 5.04781
• Sterimol/B4: 9.44388
• Sterimol/L: 12.9591

Surface and Volume Properties

• Accessible surface: 560.967
• Positive charged surface: 360.208
• Negative charged surface: 200.76
• Volume: 349.25
• Hydrophobic surface: 351.362
• Hydrophilic surface: 209.605

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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