NCID-ZINC05618818

MMsINC code: MMs02481129

• Type: Neutral
• Formula: C₃₀H₄₀O₅
• SMILES: O1C(=O)C(=CCC1C(O)(C)C1CCC2(C3=C(CCC12C)C=C1C(CC3)C(OC(=O)C=C1)(C)C)C)C
• InChI: InChI=1/C30H40O5/c1-18-7-11-24(34-26(18)32)30(6,33)23-14-16-28(4)22-10-9-21-19(8-12-25(31)35-27(21,2)3)17-20(22)13-15-29(23,28)5/h7-8,12,17,21,23-24,33H,9-11,13-16H2,1-6H3/t21-,23-,24-,28+,29-,30-/m1/s1

Potential Energy
Epot(MMFF94)=560.092 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.645 g/mol
• logS: -6.71532
• SlogP: 5.7402
• Reactive groups: 0

Topological Properties

• Globularity: 0.070484
• Sterimol/B1: 2.03242
• Sterimol/B2: 3.97307
• Sterimol/B3: 4.34018
• Sterimol/B4: 9.11609
• Sterimol/L: 18.0534

Surface and Volume Properties

• Accessible surface: 681.101
• Positive charged surface: 439.763
• Negative charged surface: 241.339
• Volume: 464.875
• Hydrophobic surface: 499.829
• Hydrophilic surface: 181.272

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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