NCID-ZINC01760675

MMsINC code: MMs02367110

• Type: Neutral
• Formula: C₂₄H₃₀O₅
• SMILES: OC1(CCC2C3C(=CCC12C)C1(C(=CC(=O)C=C1)C(C3)C)C)C(=O)COC(=O)C
• InChI: InChI=1/C24H30O5/c1-14-11-17-18(22(3)8-5-16(26)12-20(14)22)6-9-23(4)19(17)7-10-24(23,28)21(27)13-29-15(2)25/h5-6,8,12,14,17,19,28H,7,9-11,13H2,1-4H3/t14-,17+,19-,22+,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=128.668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.499 g/mol
• logS: -5.11901
• SlogP: 3.3237
• Reactive groups: 1

Topological Properties

• Globularity: 0.138852
• Sterimol/B1: 2.36577
• Sterimol/B2: 4.03234
• Sterimol/B3: 6.16575
• Sterimol/B4: 7.06819
• Sterimol/L: 16.7341

Surface and Volume Properties

• Accessible surface: 629.424
• Positive charged surface: 396.965
• Negative charged surface: 232.458
• Volume: 384.625
• Hydrophobic surface: 422.207
• Hydrophilic surface: 207.217

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1