NCID-ZINC04991314

MMsINC code: MMs02425153

• Type: Neutral
• Formula: C₂₀H₂₄O₃
• SMILES: OC1(CCC2C3C(c4c(cc(O)cc4)CC3)C(O)CC12C)C#C
• InChI: InChI=1/C20H24O3/c1-3-20(23)9-8-16-15-6-4-12-10-13(21)5-7-14(12)18(15)17(22)11-19(16,20)2/h1,5,7,10,15-18,21-23H,4,6,8-9,11H2,2H3/t15-,16+,17-,18-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=111.899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.409 g/mol
• logS: -3.79238
• SlogP: 2.58338
• Reactive groups: 0

Topological Properties

• Globularity: 0.125237
• Sterimol/B1: 2.26999
• Sterimol/B2: 4.08988
• Sterimol/B3: 4.8926
• Sterimol/B4: 4.94015
• Sterimol/L: 15.402

Surface and Volume Properties

• Accessible surface: 517.831
• Positive charged surface: 341.645
• Negative charged surface: 176.186
• Volume: 309.125
• Hydrophobic surface: 379.971
• Hydrophilic surface: 137.86

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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