PUBCHEM-ZINC06008167

MMsINC code: MMs03486573

• Type: Neutral
• Formula: C₂₆H₃₁ClO₂
• SMILES: Clc1ccccc1\C=C\1/CC2C3C(CCC2(C)C/1=O)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C26H31ClO2/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17(24(26)29)13-16-5-3-4-6-23(16)27/h3-7,13,19-22,28H,8-12,14-15H2,1-2H3/b17-13-/t19-,20+,21+,22-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=156.668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.985 g/mol
• logS: -6.32675
• SlogP: 6.2261
• Reactive groups: 1

Topological Properties

• Globularity: 0.0858658
• Sterimol/B1: 2.69309
• Sterimol/B2: 2.92329
• Sterimol/B3: 4.91672
• Sterimol/B4: 6.34159
• Sterimol/L: 17.6742

Surface and Volume Properties

• Accessible surface: 624.369
• Positive charged surface: 401.461
• Negative charged surface: 222.908
• Volume: 400
• Hydrophobic surface: 542.813
• Hydrophilic surface: 81.556

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 0