PUBCHEM-ZINC06037029

MMsINC code: MMs03507011

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=121.202 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: 0.108883
• Sterimol/B1: 3.41489
• Sterimol/B2: 3.84699
• Sterimol/B3: 4.42744
• Sterimol/B4: 5.18363
• Sterimol/L: 15.9225

Surface and Volume Properties

• Accessible surface: 538.959
• Positive charged surface: 350.068
• Negative charged surface: 188.891
• Volume: 342.5
• Hydrophobic surface: 368.169
• Hydrophilic surface: 170.79

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