NCID-ZINC05574900

MMsINC code: MMs02477221

• Type: Neutral
• Formula: C₂₀H₃₂O₄
• SMILES: O(C(=O)C=C(C)C)C1C2CC(O)CC(C)C2(CC(C(C)=C)C1O)C
• InChI: InChI=1/C20H32O4/c1-11(2)7-17(22)24-19-16-9-14(21)8-13(5)20(16,6)10-15(12(3)4)18(19)23/h7,13-16,18-19,21,23H,3,8-10H2,1-2,4-6H3/t13-,14+,15-,16+,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=321.696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.472 g/mol
• logS: -3.93508
• SlogP: 3.2346
• Reactive groups: 0

Topological Properties

• Globularity: 0.220769
• Sterimol/B1: 3.93169
• Sterimol/B2: 4.439
• Sterimol/B3: 4.68522
• Sterimol/B4: 5.3726
• Sterimol/L: 13.929

Surface and Volume Properties

• Accessible surface: 540.848
• Positive charged surface: 387.899
• Negative charged surface: 152.949
• Volume: 334.625
• Hydrophobic surface: 417.57
• Hydrophilic surface: 123.278

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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