MMsINC Database Search


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MMsINC code: MMs02323466

Type: Neutral
Formula: C₇H₁₀NO+

SMILES:

OCc1ccc[n+](c1)C

InChI:

InChI=1/C7H10NO/c1-8-4-2-3-7(5-8)6-9/h2-5,9H,6H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1916 kcal/mol

Physical Properties
Molecular Weight: 124.163 g/mol	logS: 0.23262	SlogP: 0.629	Reactive groups: 0

Topological Properties
Globularity: 0.0591176	Sterimol/B1: 2.43455	Sterimol/B2: 2.49904	Sterimol/B3: 2.74391
Sterimol/B4: 5.64214	Sterimol/L: 9.86658

Surface and Volume Properties
Accessible surface: 316.763	Positive charged surface: 258.791	Negative charged surface: 57.9713	Volume: 132.625
Hydrophobic surface: 198.082	Hydrophilic surface: 118.681

Pharmacophoric Properties
Hydrogen bond donors: 1	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.