NCID-ZINC06019117

MMsINC code: MMs02517828

• Type: Neutral
• Formula: C₃₀H₃₈O₆
• SMILES: O1C2C3C(C(=O)C(OC(=O)C(=C)C4CC5C(CC4)(CCCC5=C)C)C3(O)C)=C(CCC2C(=C)C1=O)C
• InChI: InChI=1/C30H38O6/c1-15-8-7-12-29(5)13-11-19(14-21(15)29)17(3)27(32)36-26-24(31)22-16(2)9-10-20-18(4)28(33)35-25(20)23(22)30(26,6)34/h19-21,23,25-26,34H,1,3-4,7-14H2,2,5-6H3/t19-,20+,21-,23-,25+,26+,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=274.524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.628 g/mol
• logS: -7.6968
• SlogP: 4.7751
• Reactive groups: 1

Topological Properties

• Globularity: 0.0648271
• Sterimol/B1: 2.19355
• Sterimol/B2: 4.09816
• Sterimol/B3: 4.38194
• Sterimol/B4: 8.9188
• Sterimol/L: 19.2677

Surface and Volume Properties

• Accessible surface: 741.357
• Positive charged surface: 467.498
• Negative charged surface: 273.859
• Volume: 476.25
• Hydrophobic surface: 494.132
• Hydrophilic surface: 247.225

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0