NCID-ZINC05810894

MMsINC code: MMs02500390

• Type: Neutral
• Formula: C₃₀H₄₆O₅
• SMILES: OC1C2(CCC1C(\C=C\C=C(/CCC=C(C)C)\CO)=C)C(CCCO)/C(/CCC2(O)C)=C(/C=O)\C
• InChI: InChI=1/C30H46O5/c1-21(2)9-6-11-24(20-33)12-7-10-22(3)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9-10,12,19,26-28,31,33-35H,3,6,8,11,13-18,20H2,1-2,4-5H3/b10-7+,24-12-,25-23-/t26-,27-,28+,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=199.008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.693 g/mol
• logS: -4.65342
• SlogP: 4.9701
• Reactive groups: 1

Topological Properties

• Globularity: 0.0753535
• Sterimol/B1: 3.14686
• Sterimol/B2: 4.03387
• Sterimol/B3: 5.99152
• Sterimol/B4: 8.29348
• Sterimol/L: 21.5402

Surface and Volume Properties

• Accessible surface: 828.813
• Positive charged surface: 569.05
• Negative charged surface: 259.763
• Volume: 512.125
• Hydrophobic surface: 565.601
• Hydrophilic surface: 263.212

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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