SIAL-ZINC04546546

MMsINC code: MMs03922083

• Type: Neutral
• Formula: C₁₉H₂₈O₃
• SMILES: OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(O)C3)C
• InChI: InChI=1/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=109.939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.43 g/mol
• logS: -3.12581
• SlogP: 2.85
• Reactive groups: 1

Topological Properties

• Globularity: 0.152715
• Sterimol/B1: 2.1505
• Sterimol/B2: 3.54246
• Sterimol/B3: 4.74531
• Sterimol/B4: 5.33366
• Sterimol/L: 14.1966

Surface and Volume Properties

• Accessible surface: 489.839
• Positive charged surface: 352.974
• Negative charged surface: 136.865
• Volume: 303
• Hydrophobic surface: 339.52
• Hydrophilic surface: 150.319

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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