SIAL-ZINC04521576

MMsINC code: MMs03916626

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: OC1C2C(C3CCC(C(=O)CO)C3(C1)CO)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15+,16+,17-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=151.412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -2.67749
• SlogP: 1.6391
• Reactive groups: 1

Topological Properties

• Globularity: 0.208873
• Sterimol/B1: 3.08931
• Sterimol/B2: 3.43399
• Sterimol/B3: 5.46173
• Sterimol/B4: 5.74819
• Sterimol/L: 14.0015

Surface and Volume Properties

• Accessible surface: 542.483
• Positive charged surface: 390.029
• Negative charged surface: 152.455
• Volume: 341.375
• Hydrophobic surface: 346.043
• Hydrophilic surface: 196.44

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