PUBCHEM-ZINC05561161

MMsINC code: MMs03307297

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₅
• SMILES: OC(C(NC(=O)C1N(CC(C1)CCC)C)CO)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C18H27N3O5/c1-3-4-12-9-16(20(2)10-12)18(24)19-15(11-22)17(23)13-5-7-14(8-6-13)21(25)26/h5-8,12,15-17,22-23H,3-4,9-11H2,1-2H3,(H,19,24)/t12-,15+,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=105.656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.43 g/mol
• logS: -3.59864
• SlogP: 1.3212
• Reactive groups: 0

Topological Properties

• Globularity: 0.0895014
• Sterimol/B1: 2.82597
• Sterimol/B2: 4.29265
• Sterimol/B3: 5.62151
• Sterimol/B4: 7.17886
• Sterimol/L: 15.4159

Surface and Volume Properties

• Accessible surface: 630.149
• Positive charged surface: 418.424
• Negative charged surface: 211.724
• Volume: 348.875
• Hydrophobic surface: 415.776
• Hydrophilic surface: 214.373

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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