PUBCHEM-ZINC05275517

MMsINC code: MMs03229935

• Type: Neutral
• Formula: C₂₁H₂₈O₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(=O)CC12C)C(O)CO
• InChI: InChI=1/C21H28O5/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/h5,7,9,14-15,17-18,22,25-26H,3-4,6,8,10-11H2,1-2H3/t14-,15+,17-,18-,19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=160.998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.45 g/mol
• logS: -2.7172
• SlogP: 1.5576
• Reactive groups: 1

Topological Properties

• Globularity: 0.271268
• Sterimol/B1: 2.05595
• Sterimol/B2: 4.16412
• Sterimol/B3: 4.86849
• Sterimol/B4: 8.16673
• Sterimol/L: 12.8606

Surface and Volume Properties

• Accessible surface: 530.791
• Positive charged surface: 347.997
• Negative charged surface: 182.794
• Volume: 336.625
• Hydrophobic surface: 313.605
• Hydrophilic surface: 217.186

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