NCID-ZINC04521156

MMsINC code: MMs02388918

• Type: Neutral
• Formula: C₃₀H₄₀O
• SMILES: O=C\C(=C\C=C\C(=C\C=C\C=C(/C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)\C)\C)\C
• InChI: InChI=1/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+

Potential Energy
Epot(MMFF94)=143.56 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.649 g/mol
• logS: -12.5124
• SlogP: 8.7219
• Reactive groups: 1

Topological Properties

• Globularity: 0.0176363
• Sterimol/B1: 2.3678
• Sterimol/B2: 3.02821
• Sterimol/B3: 5.60582
• Sterimol/B4: 6.38459
• Sterimol/L: 27.9637

Surface and Volume Properties

• Accessible surface: 834.494
• Positive charged surface: 513.144
• Negative charged surface: 321.35
• Volume: 478.375
• Hydrophobic surface: 735.483
• Hydrophilic surface: 99.011

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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