PUBCHEM-ZINC04237649

MMsINC code: MMs03105503

• Type: Neutral
• Formula: C₂₂H₂₅NO₄
• SMILES: O1C23C(C(C1C=C2)C(O)=O)C(=O)N(C3CC(C)=C)c1ccc(cc1)C(C)C
• InChI: InChI=1/C22H25NO4/c1-12(2)11-17-22-10-9-16(27-22)18(21(25)26)19(22)20(24)23(17)15-7-5-14(6-8-15)13(3)4/h5-10,13,16-19H,1,11H2,2-4H3,(H,25,26)/t16-,17+,18+,19-,22-/m1/s1

Potential Energy
Epot(MMFF94)=151.981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.445 g/mol
• logS: -4.61112
• SlogP: 3.5158
• Reactive groups: 0

Topological Properties

• Globularity: 0.106106
• Sterimol/B1: 3.17209
• Sterimol/B2: 4.49153
• Sterimol/B3: 4.72327
• Sterimol/B4: 5.98509
• Sterimol/L: 15.555

Surface and Volume Properties

• Accessible surface: 583.492
• Positive charged surface: 371.661
• Negative charged surface: 211.831
• Volume: 352.5
• Hydrophobic surface: 385.179
• Hydrophilic surface: 198.313

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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