NCID-ZINC05882818

MMsINC code: MMs02509128

• Type: Neutral
• Formula: C₂₁H₂₈O₆
• SMILES: O1C2CC3C(C4C(=O)C(OC)=C(C(CC1=O)C24C)C)(C)C(=O)C(O)CC3C
• InChI: InChI=1/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3/t9-,11+,12-,13+,14+,18+,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=147.056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.449 g/mol
• logS: -2.4915
• SlogP: 2.0397
• Reactive groups: 1

Topological Properties

• Globularity: 0.426255
• Sterimol/B1: 1.98161
• Sterimol/B2: 5.45113
• Sterimol/B3: 5.58619
• Sterimol/B4: 6.95293
• Sterimol/L: 12.5964

Surface and Volume Properties

• Accessible surface: 527.435
• Positive charged surface: 349.063
• Negative charged surface: 178.373
• Volume: 348
• Hydrophobic surface: 336.408
• Hydrophilic surface: 191.027

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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