PUBCHEM-ZINC05651345

MMsINC code: MMs03337577

• Type: Neutral
• Formula: C₂₁H₂₄O₂
• SMILES: OC1(CCC2C3C(=C4C(=CC(=O)CC4)CC3)C=CC12CC)C#C
• InChI: InChI=1/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=97.284 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.421 g/mol
• logS: -4.27729
• SlogP: 3.72281
• Reactive groups: 1

Topological Properties

• Globularity: 0.176159
• Sterimol/B1: 2.09722
• Sterimol/B2: 2.32314
• Sterimol/B3: 6.03659
• Sterimol/B4: 6.5337
• Sterimol/L: 15.4632

Surface and Volume Properties

• Accessible surface: 521.371
• Positive charged surface: 327.671
• Negative charged surface: 193.701
• Volume: 313
• Hydrophobic surface: 416.861
• Hydrophilic surface: 104.51

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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