OAKWOOD-ZINC02386984

MMsINC code: MMs02543556

• Type: Ionized
• Formula: C₂₅H₂₂NO₄-
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)[O-])c1ccc(cc1)C
• InChI: InChI=1/C25H23NO4/c1-16-10-12-17(13-11-16)23(14-24(27)28)26-25(29)30-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/p-1/t23-/m1/s1

Potential Energy
Epot(MMFF94)=51.9524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.454 g/mol
• logS: -6.47267
• SlogP: 3.81032
• Reactive groups: 0

Topological Properties

• Globularity: 0.105866
• Sterimol/B1: 2.46766
• Sterimol/B2: 5.3449
• Sterimol/B3: 6.15748
• Sterimol/B4: 8.10018
• Sterimol/L: 18.6764

Surface and Volume Properties

• Accessible surface: 700.745
• Positive charged surface: 378.748
• Negative charged surface: 312.071
• Volume: 391
• Hydrophobic surface: 566.75
• Hydrophilic surface: 133.995

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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