PUBCHEM-ZINC05651682

MMsINC code: MMs03337882

• Type: Neutral
• Formula: C₂₃H₃₀O₃
• SMILES: O(C(=O)C)C1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12CC)C#C
• InChI: InChI=1/C23H30O3/c1-4-22-12-10-19-18-9-7-17(25)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)26-15(3)24/h2,14,18-21H,4,6-13H2,1,3H3/t18-,19+,20+,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=115.049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.49 g/mol
• logS: -6.00079
• SlogP: 4.45341
• Reactive groups: 1

Topological Properties

• Globularity: 0.133406
• Sterimol/B1: 2.24192
• Sterimol/B2: 2.52265
• Sterimol/B3: 6.55668
• Sterimol/B4: 7.18364
• Sterimol/L: 17.0171

Surface and Volume Properties

• Accessible surface: 576.966
• Positive charged surface: 376.365
• Negative charged surface: 200.6
• Volume: 359.75
• Hydrophobic surface: 489.332
• Hydrophilic surface: 87.634

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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