PUBCHEM-ZINC04097801

MMsINC code: MMs03090610

• Type: Neutral
• Formula: C₃₀H₄₆O₈
• SMILES: OC1CC2(C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC2(C)C1C(O)(C(=O)CC(O)C(O)(C)C)C)C
• InChI: InChI=1/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20+,23+,27+,28-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=409.659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.69 g/mol
• logS: -3.36299
• SlogP: 2.1233
• Reactive groups: 1

Topological Properties

• Globularity: 0.0926011
• Sterimol/B1: 2.21272
• Sterimol/B2: 4.05054
• Sterimol/B3: 4.74002
• Sterimol/B4: 8.05366
• Sterimol/L: 19.6932

Surface and Volume Properties

• Accessible surface: 724.434
• Positive charged surface: 466.186
• Negative charged surface: 258.249
• Volume: 502.75
• Hydrophobic surface: 388.649
• Hydrophilic surface: 335.785

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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