NCID-ZINC05607875

MMsINC code: MMs02480174

• Type: Neutral
• Formula: C₂₅H₃₄O₆
• SMILES: O(C(=O)C)C1/C(/CC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)=CC3)C)=C\C(O)=O
• InChI: InChI=1/C25H34O6/c1-14(26)30-18-7-9-24(3)17(13-18)5-6-19-20(24)8-10-25(4)21(19)11-16(12-22(28)29)23(25)31-15(2)27/h5,12,18-21,23H,6-11,13H2,1-4H3,(H,28,29)/b16-12+/t18-,19+,20+,21+,23-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=114.266 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.541 g/mol
• logS: -4.8425
• SlogP: 4.4335
• Reactive groups: 0

Topological Properties

• Globularity: 0.0840195
• Sterimol/B1: 4.02805
• Sterimol/B2: 4.67523
• Sterimol/B3: 4.89452
• Sterimol/B4: 6.38977
• Sterimol/L: 18.5277

Surface and Volume Properties

• Accessible surface: 685.748
• Positive charged surface: 454.551
• Negative charged surface: 231.197
• Volume: 416.125
• Hydrophobic surface: 478.565
• Hydrophilic surface: 207.183

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