PUBCHEM-ZINC06068025

MMsINC code: MMs03520988

• Type: Neutral
• Formula: C₂₁H₂₈O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(O)C3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,22,24-25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16+,18+,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=163.446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.449 g/mol
• logS: -2.64554
• SlogP: 0.5284
• Reactive groups: 1

Topological Properties

• Globularity: 0.124083
• Sterimol/B1: 2.42557
• Sterimol/B2: 4.72842
• Sterimol/B3: 4.88615
• Sterimol/B4: 5.06414
• Sterimol/L: 15.5863

Surface and Volume Properties

• Accessible surface: 549.282
• Positive charged surface: 356.563
• Negative charged surface: 192.719
• Volume: 346.125
• Hydrophobic surface: 292.014
• Hydrophilic surface: 257.268

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1