PUBCHEM-ZINC06021156

MMsINC code: MMs03496394

• Type: Neutral
• Formula: C₂₂H₃₀O₃
• SMILES: O=C1CCC2(C3C(C4CCC(C(C(O)=O)C)C4(CC3)C)C=CC2=C1)C
• InChI: InChI=1/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h4-5,12-13,16-19H,6-11H2,1-3H3,(H,24,25)/t13-,16-,17-,18-,19-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=133.141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.479 g/mol
• logS: -6.17855
• SlogP: 4.6312
• Reactive groups: 1

Topological Properties

• Globularity: 0.155577
• Sterimol/B1: 2.38032
• Sterimol/B2: 3.81079
• Sterimol/B3: 4.78332
• Sterimol/B4: 6.0838
• Sterimol/L: 16.3688

Surface and Volume Properties

• Accessible surface: 535.151
• Positive charged surface: 340.916
• Negative charged surface: 194.235
• Volume: 342.875
• Hydrophobic surface: 348.951
• Hydrophilic surface: 186.2

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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