ENAMINE-ZINC03226999

MMsINC code: MMs01316727

• Type: Neutral
• Formula: C₇H₁₅N₂O₃+
• SMILES: O=C(CCCCC[NH3+])C[N+](=O)[O-]
• InChI: InChI=1/C7H14N2O3/c8-5-3-1-2-4-7(10)6-9(11)12/h1-6,8H2/p+1

Potential Energy
Epot(MMFF94)=-0.251222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.208 g/mol
• logS: -0.8368
• SlogP: -0.3655
• Reactive groups: 1

Topological Properties

• Globularity: 0.0512408
• Sterimol/B1: 2.74693
• Sterimol/B2: 3.39879
• Sterimol/B3: 3.65671
• Sterimol/B4: 4.10786
• Sterimol/L: 13.334

Surface and Volume Properties

• Accessible surface: 399.666
• Positive charged surface: 277.521
• Negative charged surface: 122.145
• Volume: 171.25
• Hydrophobic surface: 199.784
• Hydrophilic surface: 199.882

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

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