PUBCHEM-ZINC01848694

MMsINC code: MMs02824928

• Type: Neutral
• Formula: C₂₀H₂₆O₃
• SMILES: O(C(=O)C)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=97.3289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.425 g/mol
• logS: -4.83646
• SlogP: 4.17997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0990249
• Sterimol/B1: 2.45289
• Sterimol/B2: 2.80252
• Sterimol/B3: 5.61489
• Sterimol/B4: 6.04672
• Sterimol/L: 16.6803

Surface and Volume Properties

• Accessible surface: 544.521
• Positive charged surface: 370.181
• Negative charged surface: 174.34
• Volume: 317
• Hydrophobic surface: 446.719
• Hydrophilic surface: 97.802

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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