IFLAB-ZINC05258773

MMsINC code: MMs02087816

• Type: Neutral
• Formula: C₁₅H₂₁N₃O₇
• SMILES: O(CC)c1cc([N+](=O)[O-])c(NC(=O)CC(NCC(O)C)C(O)=O)cc1
• InChI: InChI=1/C15H21N3O7/c1-3-25-10-4-5-11(13(6-10)18(23)24)17-14(20)7-12(15(21)22)16-8-9(2)19/h4-6,9,12,16,19H,3,7-8H2,1-2H3,(H,17,20)(H,21,22)/t9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=97.2097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.347 g/mol
• logS: -2.52416
• SlogP: 0.7457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0697874
• Sterimol/B1: 3.16635
• Sterimol/B2: 3.76079
• Sterimol/B3: 4.78253
• Sterimol/B4: 7.53494
• Sterimol/L: 16.3191

Surface and Volume Properties

• Accessible surface: 617.958
• Positive charged surface: 387.274
• Negative charged surface: 230.683
• Volume: 315.75
• Hydrophobic surface: 333.998
• Hydrophilic surface: 283.96

Pharmacophoric Properties

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