PUBCHEM-ZINC05221951

MMsINC code: MMs03225081

• Type: Ionized
• Formula: C₃₈H₅₆O₈-2
• SMILES: O(C(=O)CCC(=O)[O-])C1CCC2(C(CCC3(C2CCC2C4C(CCC23C)(CCC4C(C)=C)COC(=O)CCC(=O)[O-])C)C1(C)C)C
• InChI: InChI=1/C38H58O8/c1-23(2)24-14-19-38(22-45-31(43)12-10-29(39)40)21-20-36(6)25(33(24)38)8-9-27-35(5)17-16-28(46-32(44)13-11-30(41)42)34(3,4)26(35)15-18-37(27,36)7/h24-28,33H,1,8-22H2,2-7H3,(H,39,40)(H,41,42)/p-2/t24-,25+,26+,27-,28+,33+,35-,36-,37+,38-/m1/s1

Potential Energy
Epot(MMFF94)=172.35 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 640.858 g/mol
• logS: -10.8166
• SlogP: 5.1592
• Reactive groups: 1

Topological Properties

• Globularity: 0.360716
• Sterimol/B1: 5.1183
• Sterimol/B2: 5.37605
• Sterimol/B3: 6.61416
• Sterimol/B4: 9.01958
• Sterimol/L: 15.9767

Surface and Volume Properties

• Accessible surface: 830.68
• Positive charged surface: 523.885
• Negative charged surface: 306.795
• Volume: 646.625
• Hydrophobic surface: 527.874
• Hydrophilic surface: 302.806

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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