NCID-ZINC01856360

MMsINC code: MMs02372073

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=86.2042 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: 0.0870456
• Sterimol/B1: 2.79286
• Sterimol/B2: 3.01583
• Sterimol/B3: 4.36332
• Sterimol/B4: 5.53881
• Sterimol/L: 16.1561

Surface and Volume Properties

• Accessible surface: 546.502
• Positive charged surface: 363.504
• Negative charged surface: 182.998
• Volume: 319.125
• Hydrophobic surface: 370.07
• Hydrophilic surface: 176.432

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