PUBCHEM-ZINC02852991

MMsINC code: MMs02939456

• Type: Neutral
• Formula: C₁₅H₂₁N₃O₅
• SMILES: OC(=O)C(NCCC(C)C)CC(=O)Nc1cc([N+](=O)[O-])ccc1
• InChI: InChI=1/C15H21N3O5/c1-10(2)6-7-16-13(15(20)21)9-14(19)17-11-4-3-5-12(8-11)18(22)23/h3-5,8,10,13,16H,6-7,9H2,1-2H3,(H,17,19)(H,20,21)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=75.3207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.349 g/mol
• logS: -3.58132
• SlogP: 2.0123
• Reactive groups: 0

Topological Properties

• Globularity: 0.0875098
• Sterimol/B1: 2.53338
• Sterimol/B2: 2.63568
• Sterimol/B3: 5.16067
• Sterimol/B4: 8.82938
• Sterimol/L: 16.0265

Surface and Volume Properties

• Accessible surface: 589.134
• Positive charged surface: 350.828
• Negative charged surface: 238.306
• Volume: 300.5
• Hydrophobic surface: 338.049
• Hydrophilic surface: 251.085

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 1