NCID-ZINC06003698

MMsINC code: MMs02515049

• Type: Neutral
• Formula: C₃₀H₄₈O₄
• SMILES: OC1(C2C3=CCC4C(CCC5C(C)(C)C(O)CCC45C)(C)C3(CCC2(CCC1C)C(O)=O)C)C
• InChI: InChI=1/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1

Potential Energy
Epot(MMFF94)=225.269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.71 g/mol
• logS: -6.77563
• SlogP: 6.2044
• Reactive groups: 0

Topological Properties

• Globularity: 0.132643
• Sterimol/B1: 2.50825
• Sterimol/B2: 3.52959
• Sterimol/B3: 4.98181
• Sterimol/B4: 7.78351
• Sterimol/L: 16.9673

Surface and Volume Properties

• Accessible surface: 647.586
• Positive charged surface: 467.64
• Negative charged surface: 179.947
• Volume: 476.375
• Hydrophobic surface: 429.681
• Hydrophilic surface: 217.905

Pharmacophoric Properties

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