PUBCHEM-ZINC04633769

MMsINC code: MMs03143749

• Type: Ionized
• Formula: C₈H₁₀NO₃+
• SMILES: O=C1CC(=O)C(=O)C=C1CC[NH3+]
• InChI: InChI=1/C8H9NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3H,1-2,4,9H2/p+1

Potential Energy
Epot(MMFF94)=22.1075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.172 g/mol
• logS: -0.67965
• SlogP: -1.3442
• Reactive groups: 1

Topological Properties

• Globularity: 0.0705708
• Sterimol/B1: 2.5319
• Sterimol/B2: 2.81378
• Sterimol/B3: 3.09672
• Sterimol/B4: 5.28603
• Sterimol/L: 11.5749

Surface and Volume Properties

• Accessible surface: 356.491
• Positive charged surface: 229.086
• Negative charged surface: 127.406
• Volume: 155
• Hydrophobic surface: 144.056
• Hydrophilic surface: 212.435

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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