NCID-ZINC04428400

MMsINC code: MMs02386778

• Type: Neutral
• Formula: C₂₅H₃₆O₅
• SMILES: O(C(=O)CC)C1C2(C(CC1OC(=O)CC)C1C(CC2)C2(C(=CC(=O)CC2)CC1)C)C
• InChI: InChI=1/C25H36O5/c1-5-21(27)29-20-14-19-17-8-7-15-13-16(26)9-11-24(15,3)18(17)10-12-25(19,4)23(20)30-22(28)6-2/h13,17-20,23H,5-12,14H2,1-4H3/t17-,18-,19-,20-,23-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=126.197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.558 g/mol
• logS: -5.69944
• SlogP: 4.7718
• Reactive groups: 1

Topological Properties

• Globularity: 0.369772
• Sterimol/B1: 2.31319
• Sterimol/B2: 4.2521
• Sterimol/B3: 7.18736
• Sterimol/B4: 8.35859
• Sterimol/L: 15.0923

Surface and Volume Properties

• Accessible surface: 644.978
• Positive charged surface: 441.517
• Negative charged surface: 203.461
• Volume: 415.625
• Hydrophobic surface: 479.446
• Hydrophilic surface: 165.532

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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