PEPTECH-ZINC02244133

MMsINC code: MMs02616207

• Type: Ionized
• Formula: C₂₄H₁₉N₂O₆-
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccccc1[N+](=O)[O-])C(=O)[O-]
• InChI: InChI=1/C24H20N2O6/c27-23(28)21(13-15-7-1-6-12-22(15)26(30)31)25-24(29)32-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20-21H,13-14H2,(H,25,29)(H,27,28)/p-1/t21-/m0/s1

Potential Energy
Epot(MMFF94)=96.7121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.424 g/mol
• logS: -6.96853
• SlogP: 2.79447
• Reactive groups: 0

Topological Properties

• Globularity: 0.182783
• Sterimol/B1: 3.16702
• Sterimol/B2: 4.42918
• Sterimol/B3: 5.49806
• Sterimol/B4: 7.31321
• Sterimol/L: 16.1272

Surface and Volume Properties

• Accessible surface: 634.731
• Positive charged surface: 302.222
• Negative charged surface: 323.92
• Volume: 390.25
• Hydrophobic surface: 449.163
• Hydrophilic surface: 185.568

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