PUBCHEM-ZINC04097024

MMsINC code: MMs03090204

• Type: Neutral
• Formula: C₂₀H₂₈O₅
• SMILES: OC12CC3(C(CC1)C1(C(C(CCC1)(C(O)=O)C)C3C(O)=O)C)CC2=C
• InChI: InChI=1/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=203.057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.439 g/mol
• logS: -3.23703
• SlogP: 3.0756
• Reactive groups: 0

Topological Properties

• Globularity: 0.241558
• Sterimol/B1: 2.78469
• Sterimol/B2: 3.68355
• Sterimol/B3: 4.81461
• Sterimol/B4: 7.45687
• Sterimol/L: 13.0104

Surface and Volume Properties

• Accessible surface: 505.452
• Positive charged surface: 330.997
• Negative charged surface: 174.455
• Volume: 323.125
• Hydrophobic surface: 283.571
• Hydrophilic surface: 221.881

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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