NCID-ZINC04805109

MMsINC code: MMs02408969

• Type: Neutral
• Formula: C₂₂H₃₄O₃
• SMILES: O(C(=O)CC)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C22H34O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h5,15-19,23H,4,6-13H2,1-3H3/t15-,16-,17-,18-,19-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=114.591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.511 g/mol
• logS: -4.43657
• SlogP: 4.6319
• Reactive groups: 1

Topological Properties

• Globularity: 0.0679521
• Sterimol/B1: 2.71699
• Sterimol/B2: 3.47737
• Sterimol/B3: 3.50513
• Sterimol/B4: 5.91767
• Sterimol/L: 18.5736

Surface and Volume Properties

• Accessible surface: 586.942
• Positive charged surface: 435.031
• Negative charged surface: 151.911
• Volume: 357.25
• Hydrophobic surface: 451.774
• Hydrophilic surface: 135.168

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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