SIAL-ZINC04556568

MMsINC code: MMs03922667

• Type: Neutral
• Formula: C₂₁H₂₈O₅
• SMILES: OC1C2C(C3CCC(C(=O)CO)C3(C1)C=O)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H28O5/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/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16-,17-,19+,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=159.995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.45 g/mol
• logS: -2.59273
• SlogP: 1.8457
• Reactive groups: 1

Topological Properties

• Globularity: 0.172992
• Sterimol/B1: 2.82825
• Sterimol/B2: 4.40645
• Sterimol/B3: 4.44263
• Sterimol/B4: 5.39926
• Sterimol/L: 15.3828

Surface and Volume Properties

• Accessible surface: 542.282
• Positive charged surface: 371.424
• Negative charged surface: 170.858
• Volume: 335
• Hydrophobic surface: 353.421
• Hydrophilic surface: 188.861

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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