NCID-ZINC01856361

MMsINC code: MMs02372075

• Type: Neutral
• Formula: C₂₀H₂₆O₃
• SMILES: Oc1c2c(ccc1C(C)C)C1(C(CC2)C(C)=C(CC1)C(O)=O)C
• InChI: InChI=1/C20H26O3/c1-11(2)13-5-8-17-15(18(13)21)6-7-16-12(3)14(19(22)23)9-10-20(16,17)4/h5,8,11,16,21H,6-7,9-10H2,1-4H3,(H,22,23)/t16-,20-/m0/s1

Potential Energy
Epot(MMFF94)=94.5092 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.425 g/mol
• logS: -5.10875
• SlogP: 4.53057
• Reactive groups: 0

Topological Properties

• Globularity: 0.0788107
• Sterimol/B1: 2.71088
• Sterimol/B2: 3.31033
• Sterimol/B3: 4.0139
• Sterimol/B4: 5.84028
• Sterimol/L: 16.0511

Surface and Volume Properties

• Accessible surface: 540.078
• Positive charged surface: 359.92
• Negative charged surface: 180.159
• Volume: 316.25
• Hydrophobic surface: 364.177
• Hydrophilic surface: 175.901

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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