IBS-ZINC04082253

MMsINC code: MMs01878779

• Type: Neutral
• Formula: C₂₃H₃₀O₅
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(=CC(O)CC1)CC3)C=O
• InChI: InChI=1/C23H30O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10-11,13,16-19,25,27H,2-9,12H2,1H3/t16-,17+,18+,19+,21+,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=143.788 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.488 g/mol
• logS: -3.14069
• SlogP: 2.7034
• Reactive groups: 1

Topological Properties

• Globularity: 0.199309
• Sterimol/B1: 2.45146
• Sterimol/B2: 4.14824
• Sterimol/B3: 5.19439
• Sterimol/B4: 6.06639
• Sterimol/L: 15.5355

Surface and Volume Properties

• Accessible surface: 554.552
• Positive charged surface: 366.204
• Negative charged surface: 188.348
• Volume: 363.25
• Hydrophobic surface: 319.468
• Hydrophilic surface: 235.084

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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