NCID-ZINC04792350

MMsINC code: MMs02406666

• Type: Neutral
• Formula: C₂₀H₃₀O₅
• SMILES: o1cc(cc1)CCC1(O)C2(C(C(CCC2)(C(O)=O)C)C(O)CC1C)C
• InChI: InChI=1/C20H30O5/c1-13-11-15(21)16-18(2,17(22)23)7-4-8-19(16,3)20(13,24)9-5-14-6-10-25-12-14/h6,10,12-13,15-16,21,24H,4-5,7-9,11H2,1-3H3,(H,22,23)/t13-,15-,16+,18+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=249.845 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.455 g/mol
• logS: -2.94552
• SlogP: 3.24127
• Reactive groups: 0

Topological Properties

• Globularity: 0.166056
• Sterimol/B1: 2.54381
• Sterimol/B2: 3.73203
• Sterimol/B3: 4.0416
• Sterimol/B4: 7.85606
• Sterimol/L: 14.913

Surface and Volume Properties

• Accessible surface: 533.396
• Positive charged surface: 343.934
• Negative charged surface: 189.463
• Volume: 332.5
• Hydrophobic surface: 381.944
• Hydrophilic surface: 151.452

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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