AURORAFEINCHEMIE-ZINC04025164

MMsINC code: MMs00461234

• Type: Neutral
• Formula: C₂₀H₂₄O₃
• SMILES: O(C#C)C1(O)CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C20H24O3/c1-3-23-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17+,18-,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=111.41 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.409 g/mol
• logS: -5.26982
• SlogP: 3.54418
• Reactive groups: 0

Topological Properties

• Globularity: 0.347976
• Sterimol/B1: 2.50879
• Sterimol/B2: 3.28001
• Sterimol/B3: 5.3257
• Sterimol/B4: 7.62537
• Sterimol/L: 12.7946

Surface and Volume Properties

• Accessible surface: 520.118
• Positive charged surface: 340.692
• Negative charged surface: 179.427
• Volume: 310
• Hydrophobic surface: 425.289
• Hydrophilic surface: 94.829

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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