PUBCHEM-ZINC03871235

MMsINC code: MMs03080315

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: O1C2(C)C(O)(C3(C(C(O)C2O)C(CCC3)(C)C)C)C(=O)CC1(C=C)C
• InChI: InChI=1/C20H32O5/c1-7-17(4)11-12(21)20(24)18(5)10-8-9-16(2,3)14(18)13(22)15(23)19(20,6)25-17/h7,13-15,22-24H,1,8-11H2,2-6H3/t13-,14-,15-,17+,18+,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=190.483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -3.75485
• SlogP: 1.9783
• Reactive groups: 0

Topological Properties

• Globularity: 0.213067
• Sterimol/B1: 3.07149
• Sterimol/B2: 3.52083
• Sterimol/B3: 5.21096
• Sterimol/B4: 5.9261
• Sterimol/L: 13.235

Surface and Volume Properties

• Accessible surface: 513.798
• Positive charged surface: 353.018
• Negative charged surface: 160.78
• Volume: 342.75
• Hydrophobic surface: 322.609
• Hydrophilic surface: 191.189

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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