PUBCHEM-ZINC03872259

MMsINC code: MMs03081111

• Type: Neutral
• Formula: C₂₁H₂₆O₂
• SMILES: OC1(C=CC2C3C(C4C(=CC(=O)CC4)CC3)CCC12CC)C#C
• InChI: InChI=1/C21H26O2/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/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=82.5774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.437 g/mol
• logS: -5.16515
• SlogP: 3.65861
• Reactive groups: 1

Topological Properties

• Globularity: 0.166022
• Sterimol/B1: 2.49247
• Sterimol/B2: 2.89061
• Sterimol/B3: 5.81972
• Sterimol/B4: 5.89899
• Sterimol/L: 14.1151

Surface and Volume Properties

• Accessible surface: 527.285
• Positive charged surface: 341.537
• Negative charged surface: 185.748
• Volume: 320.25
• Hydrophobic surface: 401.72
• Hydrophilic surface: 125.565

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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