MMsINC Database Search


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MMsINC code: MMs02214105

Type: Neutral
Formula: C₈H₁₀NO₂+

SMILES:

O(C(=O)c1cc[n+](cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2363 kcal/mol

Physical Properties
Molecular Weight: 152.173 g/mol	logS: -0.37809	SlogP: 0.6569	Reactive groups: 0

Topological Properties
Globularity: 0.017587	Sterimol/B1: 2.37618	Sterimol/B2: 2.51318	Sterimol/B3: 3.34088
Sterimol/B4: 4.13514	Sterimol/L: 11.88

Surface and Volume Properties
Accessible surface: 355.421	Positive charged surface: 294.336	Negative charged surface: 61.0845	Volume: 153.25
Hydrophobic surface: 254.793	Hydrophilic surface: 100.628

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.