MICROSOURCE-ZINC03977798

MMsINC code: MMs02188379

• Type: Ionized
• Formula: C₃₄H₅₃O₈-
• SMILES: O1C(CC(C)C1C(C(=O)C(C(O)C(CCc1ccc(C)c(O)c1C(=O)[O-])C)C)CC)(CC)C1OC(C)C(O)(CC1)CC
• InChI: InChI=1/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/p-1/t19-,21+,22-,23+,25+,26-,28+,31+,33-,34-/m1/s1

Potential Energy
Epot(MMFF94)=103.842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 589.79 g/mol
• logS: -5.95289
• SlogP: 4.50749
• Reactive groups: 0

Topological Properties

• Globularity: 0.0773919
• Sterimol/B1: 4.76903
• Sterimol/B2: 4.81746
• Sterimol/B3: 5.60105
• Sterimol/B4: 7.61013
• Sterimol/L: 20.7101

Surface and Volume Properties

• Accessible surface: 883.586
• Positive charged surface: 585.204
• Negative charged surface: 298.382
• Volume: 605.625
• Hydrophobic surface: 613.995
• Hydrophilic surface: 269.591

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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