PUBCHEM-ZINC06934026

MMsINC code: MMs03907161

• Type: Ionized
• Formula: C₂₄H₃₁N₂O₄-
• SMILES: O=C1N(C2CCCCC2)C(=O)C2C1C(NC2(C(CC)C)C(=O)[O-])c1ccccc1C
• InChI: InChI=1/C24H32N2O4/c1-4-15(3)24(23(29)30)19-18(20(25-24)17-13-9-8-10-14(17)2)21(27)26(22(19)28)16-11-6-5-7-12-16/h8-10,13,15-16,18-20,25H,4-7,11-12H2,1-3H3,(H,29,30)/p-1/t15-,18+,19-,20+,24+/m1/s1

Potential Energy
Epot(MMFF94)=86.9449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.522 g/mol
• logS: -4.83723
• SlogP: 2.20352
• Reactive groups: 0

Topological Properties

• Globularity: 0.208117
• Sterimol/B1: 2.40601
• Sterimol/B2: 3.66766
• Sterimol/B3: 5.40057
• Sterimol/B4: 11.9155
• Sterimol/L: 14.593

Surface and Volume Properties

• Accessible surface: 654.277
• Positive charged surface: 430.115
• Negative charged surface: 224.162
• Volume: 404.625
• Hydrophobic surface: 520.266
• Hydrophilic surface: 134.011

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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