MICROSOURCE-ZINC03978165

MMsINC code: MMs02188801

• Type: Neutral
• Formula: C₃₀H₃₈O₈
• SMILES: O1C(C2(C(CC1=O)=C1C(CC2)C2(C)C(CC(OC)=O)C(C)(C)C(OC(=O)CC)C(C1)C2=O)C)c1ccoc1
• InChI: InChI=1/C30H38O8/c1-7-22(31)37-27-18-12-17-19(30(5,25(18)34)21(28(27,2)3)14-23(32)35-6)8-10-29(4)20(17)13-24(33)38-26(29)16-9-11-36-15-16/h9,11,15,18-19,21,26-27H,7-8,10,12-14H2,1-6H3/t18-,19+,21+,26+,27+,29-,30-/m1/s1

Potential Energy
Epot(MMFF94)=287.54 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.626 g/mol
• logS: -4.31629
• SlogP: 5.2122
• Reactive groups: 1

Topological Properties

• Globularity: 0.223351
• Sterimol/B1: 2.30825
• Sterimol/B2: 4.0831
• Sterimol/B3: 5.20906
• Sterimol/B4: 12.7635
• Sterimol/L: 15.4667

Surface and Volume Properties

• Accessible surface: 713.928
• Positive charged surface: 450.899
• Negative charged surface: 263.028
• Volume: 486.625
• Hydrophobic surface: 526.306
• Hydrophilic surface: 187.622

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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