NCID-ZINC04758117

MMsINC code: MMs02400451

• Type: Neutral
• Formula: C₂₅H₃₆O₅
• SMILES: O(C(=O)CC)C1CCC2C3C(CCC12C)C1(C(CC3OC(=O)CC)=CC(=O)CC1)C
• InChI: InChI=1/C25H36O5/c1-5-21(27)29-19-14-15-13-16(26)9-11-24(15,3)18-10-12-25(4)17(23(18)19)7-8-20(25)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)=121.163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.558 g/mol
• logS: -4.44564
• SlogP: 4.7718
• Reactive groups: 1

Topological Properties

• Globularity: 0.147878
• Sterimol/B1: 2.43525
• Sterimol/B2: 6.25128
• Sterimol/B3: 6.56349
• Sterimol/B4: 7.92307
• Sterimol/L: 16.4302

Surface and Volume Properties

• Accessible surface: 671.971
• Positive charged surface: 456.923
• Negative charged surface: 215.048
• Volume: 415.125
• Hydrophobic surface: 505.756
• Hydrophilic surface: 166.215

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