AURORAFEINCHEMIE-ZINC04027721

MMsINC code: MMs00462353

• Type: Ionized
• Formula: C₂₄H₂₈NO₄-
• SMILES: O1CCC(CC1(C)C)C(CCNC(=O)c1ccccc1C(=O)[O-])c1ccccc1
• InChI: InChI=1/C24H29NO4/c1-24(2)16-18(13-15-29-24)19(17-8-4-3-5-9-17)12-14-25-22(26)20-10-6-7-11-21(20)23(27)28/h3-11,18-19H,12-16H2,1-2H3,(H,25,26)(H,27,28)/p-1/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=62.8023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.491 g/mol
• logS: -5.09233
• SlogP: 3.159
• Reactive groups: 0

Topological Properties

• Globularity: 0.0766131
• Sterimol/B1: 2.16867
• Sterimol/B2: 4.21493
• Sterimol/B3: 5.42353
• Sterimol/B4: 8.28656
• Sterimol/L: 17.7725

Surface and Volume Properties

• Accessible surface: 680.852
• Positive charged surface: 425.896
• Negative charged surface: 254.955
• Volume: 398
• Hydrophobic surface: 537.698
• Hydrophilic surface: 143.154

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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