PUBCHEM-ZINC05178848

MMsINC code: MMs03221061

• Type: Neutral
• Formula: C₂₀H₂₄O₅
• SMILES: OC12CC3(CC1=C)C(C14C(C(C)(C(O)C=C1)C(=O)C4)C3C(O)=O)CC2
• InChI: InChI=1/C20H24O5/c1-10-7-19-9-20(10,25)6-3-11(19)18-5-4-12(21)17(2,13(22)8-18)15(18)14(19)16(23)24/h4-5,11-12,14-15,21,25H,1,3,6-9H2,2H3,(H,23,24)/t11-,12-,14-,15-,17+,18-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=124.689 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.407 g/mol
• logS: -1.40041
• SlogP: 1.6907
• Reactive groups: 0

Topological Properties

• Globularity: 0.195971
• Sterimol/B1: 3.51482
• Sterimol/B2: 3.73719
• Sterimol/B3: 4.40612
• Sterimol/B4: 6.51269
• Sterimol/L: 13.6343

Surface and Volume Properties

• Accessible surface: 507.576
• Positive charged surface: 320.62
• Negative charged surface: 186.955
• Volume: 317
• Hydrophobic surface: 262.317
• Hydrophilic surface: 245.259

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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