IFLAB-ZINC04939761

MMsINC code: MMs02067349

• Type: Neutral
• Formula: C₁₅H₂₁N₃O₇
• SMILES: O(CC)c1cc([N+](=O)[O-])c(NC(=O)CC(NCCCO)C(O)=O)cc1
• InChI: InChI=1/C15H21N3O7/c1-2-25-10-4-5-11(13(8-10)18(23)24)17-14(20)9-12(15(21)22)16-6-3-7-19/h4-5,8,12,16,19H,2-3,6-7,9H2,1H3,(H,17,20)(H,21,22)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=85.0675 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.347 g/mol
• logS: -2.39872
• SlogP: 0.7473
• Reactive groups: 0

Topological Properties

• Globularity: 0.0246939
• Sterimol/B1: 2.65074
• Sterimol/B2: 3.15437
• Sterimol/B3: 4.15008
• Sterimol/B4: 8.61991
• Sterimol/L: 15.831

Surface and Volume Properties

• Accessible surface: 626.298
• Positive charged surface: 403.15
• Negative charged surface: 223.148
• Volume: 314.5
• Hydrophobic surface: 345.239
• Hydrophilic surface: 281.059

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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: 0