IBS-ZINC01749971

MMsINC code: MMs01772591

• Type: Neutral
• Formula: C₂₆H₂₇NO₈S
• SMILES: S(CCC(NC(=O)COc1cc2OC(C)=C(C(=O)c2cc1)c1cc2OCCCOc2cc1)C(O)=O)C
• InChI: InChI=1/C26H27NO8S/c1-15-24(16-4-7-20-22(12-16)33-10-3-9-32-20)25(29)18-6-5-17(13-21(18)35-15)34-14-23(28)27-19(26(30)31)8-11-36-2/h4-7,12-13,19H,3,8-11,14H2,1-2H3,(H,27,28)(H,30,31)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=149.954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.567 g/mol
• logS: -6.42925
• SlogP: 3.5555
• Reactive groups: 1

Topological Properties

• Globularity: 0.0466985
• Sterimol/B1: 2.23186
• Sterimol/B2: 2.34351
• Sterimol/B3: 6.61995
• Sterimol/B4: 8.66583
• Sterimol/L: 23.6239

Surface and Volume Properties

• Accessible surface: 837.74
• Positive charged surface: 530.51
• Negative charged surface: 307.23
• Volume: 463.25
• Hydrophobic surface: 609.336
• Hydrophilic surface: 228.404

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0