SIAL-ZINC04546756

MMsINC code: MMs03922112

• Type: Neutral
• Formula: C₂₉H₄₆O₈
• SMILES: OC12C=3C(CCC1(C)C(CC2)C(O)(C(OC(=O)C)CCC(O)(C)C)C)C1(C(CC(O)C(O)C1)C(=O)C=3)C
• InChI: InChI=1/C29H46O8/c1-16(30)37-24(9-10-25(2,3)34)28(6,35)23-8-12-29(36)18-13-20(31)19-14-21(32)22(33)15-26(19,4)17(18)7-11-27(23,29)5/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=227.094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.679 g/mol
• logS: -3.80367
• SlogP: 2.4248
• Reactive groups: 1

Topological Properties

• Globularity: 0.105108
• Sterimol/B1: 2.39441
• Sterimol/B2: 3.0762
• Sterimol/B3: 5.68392
• Sterimol/B4: 9.37103
• Sterimol/L: 18.8001

Surface and Volume Properties

• Accessible surface: 753.768
• Positive charged surface: 500.465
• Negative charged surface: 253.303
• Volume: 500.75
• Hydrophobic surface: 453.072
• Hydrophilic surface: 300.696

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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: 1