IBS-ZINC02097834

MMsINC code: MMs01784077

• Type: Neutral
• Formula: C₂₁H₂₈O₃
• SMILES: O=C1CCC2(C3C(C4CC=C(C(=O)CO)C4(CC3)C)CCC2=C1)C
• InChI: InChI=1/C21H28O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h6,11,15-17,22H,3-5,7-10,12H2,1-2H3/t15-,16-,17-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=125.114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.452 g/mol
• logS: -5.72316
• SlogP: 3.616
• Reactive groups: 1

Topological Properties

• Globularity: 0.254594
• Sterimol/B1: 2.57726
• Sterimol/B2: 3.34408
• Sterimol/B3: 5.77484
• Sterimol/B4: 5.83237
• Sterimol/L: 14.3102

Surface and Volume Properties

• Accessible surface: 526.406
• Positive charged surface: 351.505
• Negative charged surface: 174.901
• Volume: 328.625
• Hydrophobic surface: 363.57
• Hydrophilic surface: 162.836

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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