SPECS-ZINC04104860

MMsINC code: MMs03937042

• Type: Neutral
• Formula: C₂₂H₃₄O₄
• SMILES: O(C(=O)C)C1CC2CCC3C4CCC(C(O)=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C22H34O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h14-19H,4-12H2,1-3H3,(H,24,25)/t14-,15-,16-,17-,18-,19+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=115.331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.51 g/mol
• logS: -6.47915
• SlogP: 4.6616
• Reactive groups: 0

Topological Properties

• Globularity: 0.0741731
• Sterimol/B1: 3.37068
• Sterimol/B2: 3.64083
• Sterimol/B3: 3.80124
• Sterimol/B4: 5.09818
• Sterimol/L: 17.5339

Surface and Volume Properties

• Accessible surface: 584.509
• Positive charged surface: 412.07
• Negative charged surface: 172.439
• Volume: 362
• Hydrophobic surface: 440.661
• Hydrophilic surface: 143.848

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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