PUBCHEM-ZINC05275458

MMsINC code: MMs03229922

• Type: Neutral
• Formula: C₂₂H₂₆O₃
• SMILES: O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C(C)C(=O)C=C3
• InChI: InChI=1/C22H26O3/c1-14-16-12-13-22(2)18(17(16)8-10-19(14)23)9-11-20(22)25-21(24)15-6-4-3-5-7-15/h3-8,10,14,16-18,20H,9,11-13H2,1-2H3/t14-,16+,17-,18-,20+,22-/m1/s1

Potential Energy
Epot(MMFF94)=102.074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.447 g/mol
• logS: -4.75521
• SlogP: 4.4295
• Reactive groups: 1

Topological Properties

• Globularity: 0.0972211
• Sterimol/B1: 2.17129
• Sterimol/B2: 3.68677
• Sterimol/B3: 4.20141
• Sterimol/B4: 8.17996
• Sterimol/L: 16.3803

Surface and Volume Properties

• Accessible surface: 572.999
• Positive charged surface: 361.438
• Negative charged surface: 211.561
• Volume: 339.125
• Hydrophobic surface: 469.851
• Hydrophilic surface: 103.148

Pharmacophoric Properties

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