PUBCHEM-ZINC05276344

MMsINC code: MMs03230371

• 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)=151.443 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: 0.13743
• Sterimol/B1: 2.65062
• Sterimol/B2: 4.06697
• Sterimol/B3: 4.80568
• Sterimol/B4: 5.3366
• Sterimol/L: 15.9711

Surface and Volume Properties

• Accessible surface: 541.388
• Positive charged surface: 354.306
• Negative charged surface: 187.082
• Volume: 339.75
• Hydrophobic surface: 328.747
• Hydrophilic surface: 212.641

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