PUBCHEM-ZINC05134466

MMsINC code: MMs03209434

• Type: Neutral
• Formula: C₂₁H₂₈O₆
• SMILES: OC1C2C(C3CCC(C(=O)CO)C3(C1)C=O)CCC1=CC(=O)CCC12CO
• InChI: InChI=1/C21H28O6/c22-9-18(27)16-4-3-15-14-2-1-12-7-13(25)5-6-20(12,10-23)19(14)17(26)8-21(15,16)11-24/h7,11,14-17,19,22-23,26H,1-6,8-10H2/t14-,15-,16+,17-,19+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=171.974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.449 g/mol
• logS: -1.74953
• SlogP: 0.8181
• Reactive groups: 1

Topological Properties

• Globularity: 0.150648
• Sterimol/B1: 2.41573
• Sterimol/B2: 3.64744
• Sterimol/B3: 4.81094
• Sterimol/B4: 6.40868
• Sterimol/L: 15.6233

Surface and Volume Properties

• Accessible surface: 552.248
• Positive charged surface: 388.629
• Negative charged surface: 163.619
• Volume: 343.75
• Hydrophobic surface: 345.47
• Hydrophilic surface: 206.778

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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