PUBCHEM-ZINC06266567

MMsINC code: MMs03647844

• Type: Neutral
• Formula: C₁₉H₂₆O₃
• SMILES: OC1CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C
• InChI: InChI=1/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16+,17-,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=105.296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.414 g/mol
• logS: -2.70015
• SlogP: 3.0582
• Reactive groups: 1

Topological Properties

• Globularity: 0.213204
• Sterimol/B1: 2.20553
• Sterimol/B2: 3.97317
• Sterimol/B3: 4.71792
• Sterimol/B4: 5.74731
• Sterimol/L: 13.4264

Surface and Volume Properties

• Accessible surface: 484.367
• Positive charged surface: 329.058
• Negative charged surface: 155.309
• Volume: 299.25
• Hydrophobic surface: 349.52
• Hydrophilic surface: 134.847

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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