SIAL-ZINC04536016

MMsINC code: MMs03919331

• Type: Ionized
• Formula: C₃₄H₄₈O₇-2
• SMILES: O(C(=O)CCC(=O)[O-])C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(=O)[O-])C)=CC3=O)C)C
• InChI: InChI=1/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/p-2/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m1/s1

Potential Energy
Epot(MMFF94)=154.131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 568.751 g/mol
• logS: -8.38882
• SlogP: 4.1589
• Reactive groups: 1

Topological Properties

• Globularity: 0.0732031
• Sterimol/B1: 2.44393
• Sterimol/B2: 3.80512
• Sterimol/B3: 4.6739
• Sterimol/B4: 7.66668
• Sterimol/L: 23.0298

Surface and Volume Properties

• Accessible surface: 799.235
• Positive charged surface: 507.759
• Negative charged surface: 291.477
• Volume: 563.75
• Hydrophobic surface: 500.905
• Hydrophilic surface: 298.33

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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