PUBCHEM-ZINC06931001

MMsINC code: MMs03905489

• Type: Neutral
• Formula: C₂₀H₃₀O₃
• SMILES: OC1CCC2C3C(C(O)C(C)C12C)C1(C(=CC(=O)CC1)CC3)C
• InChI: InChI=1/C20H30O3/c1-11-18(23)17-14(15-6-7-16(22)20(11,15)3)5-4-12-10-13(21)8-9-19(12,17)2/h10-11,14-18,22-23H,4-9H2,1-3H3/t11-,14+,15-,16-,17+,18-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=154.747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.457 g/mol
• logS: -3.00773
• SlogP: 3.096
• Reactive groups: 1

Topological Properties

• Globularity: 0.188435
• Sterimol/B1: 2.39589
• Sterimol/B2: 3.05858
• Sterimol/B3: 4.75677
• Sterimol/B4: 7.07218
• Sterimol/L: 14.4004

Surface and Volume Properties

• Accessible surface: 504.538
• Positive charged surface: 364.357
• Negative charged surface: 140.181
• Volume: 317.625
• Hydrophobic surface: 354.234
• Hydrophilic surface: 150.304

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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