PUBCHEM-ZINC06308347

MMsINC code: MMs03669176

• Type: Ionized
• Formula: C₂₂H₂₈NO₄-
• SMILES: O=C1CC(CC(=O)C1/C(=N/CCCCCC(=O)[O-])/Cc1ccccc1)(C)C
• InChI: InChI=1/C22H29NO4/c1-22(2)14-18(24)21(19(25)15-22)17(13-16-9-5-3-6-10-16)23-12-8-4-7-11-20(26)27/h3,5-6,9-10,21H,4,7-8,11-15H2,1-2H3,(H,26,27)/p-1/b23-17+

Potential Energy
Epot(MMFF94)=48.4337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.469 g/mol
• logS: -4.15362
• SlogP: 2.55477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0965746
• Sterimol/B1: 4.00178
• Sterimol/B2: 4.09229
• Sterimol/B3: 4.35979
• Sterimol/B4: 9.69644
• Sterimol/L: 16.9185

Surface and Volume Properties

• Accessible surface: 663.797
• Positive charged surface: 400.438
• Negative charged surface: 263.359
• Volume: 377.375
• Hydrophobic surface: 472.152
• Hydrophilic surface: 191.645

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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