NCID-ZINC05553921

MMsINC code: MMs02474982

• Type: Neutral
• Formula: C₃₂H₄₆O₁₂
• SMILES: O1C2C=3C(C(OC(=O)CCCCC)C(OC(=O)\C(=C/C)\C)C=3C)C(OC(=O)C)(CC(OC(=O)CCC)C2(O)C(O)(C)C1=O)C
• InChI: InChI=1/C32H46O12/c1-9-12-13-15-22(35)41-26-24-23(18(5)25(26)42-28(36)17(4)11-3)27-32(39,31(8,38)29(37)43-27)20(40-21(34)14-10-2)16-30(24,7)44-19(6)33/h11,20,24-27,38-39H,9-10,12-16H2,1-8H3/b17-11+/t20-,24+,25+,26+,27-,30-,31+,32+/m1/s1

Potential Energy
Epot(MMFF94)=217.8 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 622.708 g/mol
• logS: -6.14794
• SlogP: 3.1477
• Reactive groups: 1

Topological Properties

• Globularity: 0.135873
• Sterimol/B1: 2.26148
• Sterimol/B2: 4.06037
• Sterimol/B3: 6.27539
• Sterimol/B4: 14.355
• Sterimol/L: 18.0437

Surface and Volume Properties

• Accessible surface: 943.548
• Positive charged surface: 629.587
• Negative charged surface: 313.961
• Volume: 582.25
• Hydrophobic surface: 686.668
• Hydrophilic surface: 256.88

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0