NCID-ZINC04962909

MMsINC code: MMs02419533

• Type: Neutral
• Formula: C₃₂H₄₆O₈
• SMILES: OC1C(C=2C(CC1=O)C1(C(CC=2)C2(CC(O)C(C(O)(C(=O)\C=C\C(OC(=O)C)(C)C)C)C2(CC1=O)C)C)C)(C)C
• InChI: InChI=1/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19,21-22,25-26,35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1

Potential Energy
Epot(MMFF94)=379.463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.712 g/mol
• logS: -4.48765
• SlogP: 3.4993
• Reactive groups: 1

Topological Properties

• Globularity: 0.0828741
• Sterimol/B1: 3.23891
• Sterimol/B2: 3.2762
• Sterimol/B3: 5.76993
• Sterimol/B4: 6.55547
• Sterimol/L: 20.5212

Surface and Volume Properties

• Accessible surface: 785.814
• Positive charged surface: 502.891
• Negative charged surface: 282.923
• Volume: 530.25
• Hydrophobic surface: 474.749
• Hydrophilic surface: 311.065

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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: 1