PUBCHEM-ZINC06488409

MMsINC code: MMs03763146

• Type: Neutral
• Formula: C₂₀H₂₈O₄
• SMILES: OC(=O)C12C3(C(CC1(C1C(C3)C(CC1)C)C=O)C=C2C(C)C)CO
• InChI: InChI=1/C20H28O4/c1-11(2)16-6-13-7-19(10-22)15-5-4-12(3)14(15)8-18(13,9-21)20(16,19)17(23)24/h6,10-15,21H,4-5,7-9H2,1-3H3,(H,23,24)/t12-,13+,14-,15-,18+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=135.019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.44 g/mol
• logS: -3.77839
• SlogP: 2.9033
• Reactive groups: 1

Topological Properties

• Globularity: 0.246409
• Sterimol/B1: 3.8218
• Sterimol/B2: 4.48383
• Sterimol/B3: 5.27265
• Sterimol/B4: 6.16803
• Sterimol/L: 13.1657

Surface and Volume Properties

• Accessible surface: 508.138
• Positive charged surface: 369.048
• Negative charged surface: 139.09
• Volume: 324.5
• Hydrophobic surface: 318.984
• Hydrophilic surface: 189.154

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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