NCID-ZINC05086003

MMsINC code: MMs02439156

• Type: Neutral
• Formula: C₂₄H₂₈O₂
• SMILES: OC1(C2C3C(CCCC3CCC2)C1(O)c1ccccc1)c1ccccc1
• InChI: InChI=1/C24H28O2/c25-23(18-11-3-1-4-12-18)20-15-7-9-17-10-8-16-21(22(17)20)24(23,26)19-13-5-2-6-14-19/h1-6,11-14,17,20-22,25-26H,7-10,15-16H2/t17-,20+,21-,22+,23-,24+

Potential Energy
Epot(MMFF94)=250.686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.486 g/mol
• logS: -6.25097
• SlogP: 5.2312
• Reactive groups: 0

Topological Properties

• Globularity: 0.302221
• Sterimol/B1: 2.60893
• Sterimol/B2: 3.10791
• Sterimol/B3: 5.62181
• Sterimol/B4: 7.18698
• Sterimol/L: 12.013

Surface and Volume Properties

• Accessible surface: 529.043
• Positive charged surface: 369.987
• Negative charged surface: 159.055
• Volume: 349.375
• Hydrophobic surface: 476.456
• Hydrophilic surface: 52.587

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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