PUBCHEM-ZINC03924696

MMsINC code: MMs03084704

• Type: Neutral
• Formula: C₃₀H₄₈O₄
• SMILES: OC1C2(C(C3=C(C1O)C1(C(CC3)C(C)(C)C(O)C(O)C1)C)=CCC2C(CCC(C(C)C)=C)C)C
• InChI: InChI=1/C30H48O4/c1-16(2)17(3)9-10-18(4)20-12-13-21-19-11-14-23-28(5,6)26(33)22(31)15-29(23,7)24(19)25(32)27(34)30(20,21)8/h13,16,18,20,22-23,25-27,31-34H,3,9-12,14-15H2,1-2,4-8H3/t18-,20-,22-,23+,25-,26+,27+,29+,30-/m1/s1

Potential Energy
Epot(MMFF94)=187.315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.71 g/mol
• logS: -6.7368
• SlogP: 5.1675
• Reactive groups: 0

Topological Properties

• Globularity: 0.0570235
• Sterimol/B1: 2.5329
• Sterimol/B2: 3.52788
• Sterimol/B3: 5.05215
• Sterimol/B4: 5.90971
• Sterimol/L: 19.7276

Surface and Volume Properties

• Accessible surface: 727.909
• Positive charged surface: 519.842
• Negative charged surface: 208.067
• Volume: 494.375
• Hydrophobic surface: 438.767
• Hydrophilic surface: 289.142

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 0