PUBCHEM-ZINC03874199

MMsINC code: MMs03082178

• Type: Neutral
• Formula: C₃₁H₄₀O₂
• SMILES: O=C1c2c(cccc2)C(=O)C(C)=C1C\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C
• InChI: InChI=1/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+

Potential Energy
Epot(MMFF94)=111.089 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.659 g/mol
• logS: -9.90333
• SlogP: 8.9179
• Reactive groups: 1

Topological Properties

• Globularity: 0.0624145
• Sterimol/B1: 2.52443
• Sterimol/B2: 2.98875
• Sterimol/B3: 6.95746
• Sterimol/B4: 8.16427
• Sterimol/L: 22.7652

Surface and Volume Properties

• Accessible surface: 860.047
• Positive charged surface: 554.424
• Negative charged surface: 305.623
• Volume: 496.375
• Hydrophobic surface: 762.017
• Hydrophilic surface: 98.03

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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: 0