FDA-ZINC03830885

MMsINC code: MMs01726806

• 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)=94.2775 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: 0.238636
• Sterimol/B1: 2.16938
• Sterimol/B2: 2.19503
• Sterimol/B3: 6.32363
• Sterimol/B4: 7.56374
• Sterimol/L: 13.6237

Surface and Volume Properties

• Accessible surface: 514.318
• Positive charged surface: 333.015
• Negative charged surface: 181.303
• Volume: 309.125
• Hydrophobic surface: 407.761
• Hydrophilic surface: 106.557

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