NCID-ZINC05103195

MMsINC code: MMs02439628

• Type: Neutral
• Formula: C₂₁H₃₄O₅
• SMILES: O1C2CC3C(O)(CCC4C(CCCC34C)(C(OC)=O)C)C(O)C12C(C)C
• InChI: InChI=1/C21H34O5/c1-12(2)21-15(26-21)11-14-18(3)8-6-9-19(4,17(23)25-5)13(18)7-10-20(14,24)16(21)22/h12-16,22,24H,6-11H2,1-5H3/t13-,14-,15-,16+,18-,19-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=140.169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.498 g/mol
• logS: -3.60236
• SlogP: 2.6714
• Reactive groups: 1

Topological Properties

• Globularity: 0.197811
• Sterimol/B1: 3.41012
• Sterimol/B2: 4.24385
• Sterimol/B3: 4.40917
• Sterimol/B4: 5.26035
• Sterimol/L: 15.5503

Surface and Volume Properties

• Accessible surface: 554.29
• Positive charged surface: 422.45
• Negative charged surface: 131.841
• Volume: 361.125
• Hydrophobic surface: 413.086
• Hydrophilic surface: 141.204

Pharmacophoric Properties

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