PUBCHEM-ZINC05178675

MMsINC code: MMs03220949

• Type: Neutral
• Formula: C₂₁H₂₈O₂
• SMILES: OC1C2(C(CC1C#C)C1C(C3C(=CC(=O)CC3)CC1)CC2)CC
• InChI: InChI=1/C21H28O2/c1-3-13-12-19-18-7-5-14-11-15(22)6-8-16(14)17(18)9-10-21(19,4-2)20(13)23/h1,11,13,16-20,23H,4-10,12H2,2H3/t13-,16+,17+,18-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=115.737 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.453 g/mol
• logS: -4.93743
• SlogP: 3.73851
• Reactive groups: 1

Topological Properties

• Globularity: 0.180696
• Sterimol/B1: 2.15721
• Sterimol/B2: 3.24423
• Sterimol/B3: 4.41395
• Sterimol/B4: 8.71175
• Sterimol/L: 12.7018

Surface and Volume Properties

• Accessible surface: 520.839
• Positive charged surface: 350.348
• Negative charged surface: 170.491
• Volume: 321.875
• Hydrophobic surface: 420.959
• Hydrophilic surface: 99.88

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