MMsINC Database Search


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MMsINC code: MMs03026380

Type: Neutral
Formula: C₈H₁₀NO₂+

SMILES:

O(C(=O)C)c1ccc[n+](c1)C

InChI:

InChI=1/C8H10NO2/c1-7(10)11-8-4-3-5-9(2)6-8/h3-6H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.929 kcal/mol

Physical Properties
Molecular Weight: 152.173 g/mol	logS: -0.34988	SlogP: 0.7956	Reactive groups: 0

Topological Properties
Globularity: 0.0445813	Sterimol/B1: 2.61266	Sterimol/B2: 3.04392	Sterimol/B3: 3.25705
Sterimol/B4: 4.98236	Sterimol/L: 11.2226

Surface and Volume Properties
Accessible surface: 354.417	Positive charged surface: 260.764	Negative charged surface: 93.6526	Volume: 153.25
Hydrophobic surface: 257.376	Hydrophilic surface: 97.041

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

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Ions/Tautomers related molecules: no related molecules available.