NCID-ZINC06017969

MMsINC code: MMs02517307

• Type: Neutral
• Formula: C₂₁H₂₆O₆
• SMILES: o1cc(cc1)C(=O)CC1(C2=CC(=O)CC(C(OC)=O)(C)C2(O)CCC1C)C
• InChI: InChI=1/C21H26O6/c1-13-5-7-21(25)17(9-15(22)10-20(21,3)18(24)26-4)19(13,2)11-16(23)14-6-8-27-12-14/h6,8-9,12-13,25H,5,7,10-11H2,1-4H3/t13-,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=135.113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.433 g/mol
• logS: -4.06628
• SlogP: 3.0982
• Reactive groups: 1

Topological Properties

• Globularity: 0.110606
• Sterimol/B1: 2.23491
• Sterimol/B2: 3.75585
• Sterimol/B3: 6.08057
• Sterimol/B4: 6.37655
• Sterimol/L: 18.3391

Surface and Volume Properties

• Accessible surface: 579.503
• Positive charged surface: 341.816
• Negative charged surface: 237.687
• Volume: 349.5
• Hydrophobic surface: 431.825
• Hydrophilic surface: 147.678

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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