PUBCHEM-ZINC06067524

MMsINC code: MMs03520475

• Type: Neutral
• Formula: C₂₀H₂₈O₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(O)=O
• InChI: InChI=1/C20H28O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h9,13-16,22,25H,3-8,10H2,1-2H3,(H,23,24)/t13-,14-,15-,16+,18-,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=156.264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.439 g/mol
• logS: -2.8018
• SlogP: 2.3048
• Reactive groups: 1

Topological Properties

• Globularity: 0.186257
• Sterimol/B1: 2.12303
• Sterimol/B2: 3.49727
• Sterimol/B3: 5.23515
• Sterimol/B4: 6.28964
• Sterimol/L: 14.0831

Surface and Volume Properties

• Accessible surface: 512.343
• Positive charged surface: 344.612
• Negative charged surface: 167.731
• Volume: 324.75
• Hydrophobic surface: 317.37
• Hydrophilic surface: 194.973

Pharmacophoric Properties

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