AURORAFEINCHEMIE-ZINC04026838

MMsINC code: MMs00461901

• Type: Neutral
• Formula: C₂₂H₂₈O₅
• SMILES: O(C(=O)CCC(O)=O)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1

Potential Energy
Epot(MMFF94)=89.2083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.461 g/mol
• logS: -4.58878
• SlogP: 4.02487
• Reactive groups: 1

Topological Properties

• Globularity: 0.0462901
• Sterimol/B1: 2.00043
• Sterimol/B2: 4.80776
• Sterimol/B3: 4.91959
• Sterimol/B4: 4.93668
• Sterimol/L: 20.3334

Surface and Volume Properties

• Accessible surface: 625.167
• Positive charged surface: 427.484
• Negative charged surface: 197.683
• Volume: 358.625
• Hydrophobic surface: 433.619
• Hydrophilic surface: 191.548

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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