MICROSOURCE-ZINC03978057

MMsINC code: MMs02188671

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16+,18-,19+,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=247.28 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -2.93477
• SlogP: 1.7816
• Reactive groups: 1

Topological Properties

• Globularity: 0.139188
• Sterimol/B1: 2.27174
• Sterimol/B2: 3.8961
• Sterimol/B3: 4.7856
• Sterimol/B4: 5.55711
• Sterimol/L: 16.3248

Surface and Volume Properties

• Accessible surface: 539.814
• Positive charged surface: 380.572
• Negative charged surface: 159.243
• Volume: 339.5
• Hydrophobic surface: 360.347
• Hydrophilic surface: 179.467

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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