PUBCHEM-ZINC06030253

MMsINC code: MMs03502718

• Type: Neutral
• Formula: C₂₂H₃₀O₃
• SMILES: O=C1C=C2CCC3C4CCC(C(C(O)=O)C)C4(CCC3C2(C=C1)C)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/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)/t13-,16-,17+,18-,19-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=124.151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.479 g/mol
• logS: -7.1253
• SlogP: 4.6312
• Reactive groups: 1

Topological Properties

• Globularity: 0.101375
• Sterimol/B1: 2.23671
• Sterimol/B2: 3.51464
• Sterimol/B3: 3.74062
• Sterimol/B4: 6.57068
• Sterimol/L: 16.9145

Surface and Volume Properties

• Accessible surface: 543.934
• Positive charged surface: 354.888
• Negative charged surface: 189.046
• Volume: 342.125
• Hydrophobic surface: 363.326
• Hydrophilic surface: 180.608

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