PUBCHEM-ZINC05762296

MMsINC code: MMs03375651

• Type: Neutral
• Formula: C₂₀H₂₈O₅
• SMILES: o1c2c(cc1)C(C1C(C2)C2(C(C(O)C1O)C(CCC2)(C)C)C)C(O)=O
• InChI: InChI=1/C20H28O5/c1-19(2)6-4-7-20(3)11-9-12-10(5-8-25-12)13(18(23)24)14(11)15(21)16(22)17(19)20/h5,8,11,13-17,21-22H,4,6-7,9H2,1-3H3,(H,23,24)/t11-,13+,14+,15+,16-,17-,20+/m0/s1

Potential Energy
Epot(MMFF94)=134.137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.439 g/mol
• logS: -4.71676
• SlogP: 2.80427
• Reactive groups: 0

Topological Properties

• Globularity: 0.127657
• Sterimol/B1: 2.65528
• Sterimol/B2: 4.48795
• Sterimol/B3: 4.90249
• Sterimol/B4: 5.38278
• Sterimol/L: 13.7744

Surface and Volume Properties

• Accessible surface: 522.382
• Positive charged surface: 344.674
• Negative charged surface: 177.708
• Volume: 328
• Hydrophobic surface: 338.799
• Hydrophilic surface: 183.583

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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