NCID-ZINC06041807

MMsINC code: MMs02519977

• Type: Neutral
• Formula: C₂₀H₂₈O₅
• SMILES: O1C2(O)C3(C(C4C5(C(CCC(C)C5(O)C2=O)C(C4)C)C3=O)C1(C)C)C
• InChI: InChI=1/C20H28O5/c1-9-8-12-13-16(3,4)25-20(24)15(22)19(23)10(2)6-7-11(9)18(12,19)14(21)17(13,20)5/h9-13,23-24H,6-8H2,1-5H3/t9-,10-,11+,12-,13+,17-,18+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=138.564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.439 g/mol
• logS: -3.92985
• SlogP: 1.6913
• Reactive groups: 0

Topological Properties

• Globularity: 0.383864
• Sterimol/B1: 2.26617
• Sterimol/B2: 4.31093
• Sterimol/B3: 4.71263
• Sterimol/B4: 8.547
• Sterimol/L: 11.7612

Surface and Volume Properties

• Accessible surface: 501.158
• Positive charged surface: 335.932
• Negative charged surface: 165.226
• Volume: 324.125
• Hydrophobic surface: 312.245
• Hydrophilic surface: 188.913

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1