MMsINC Database Search


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MMsINC code: MMs02287203

Type: Neutral
Formula: C₇H₁₀NO+

SMILES:

OCC[n+]1ccccc1

InChI:

InChI=1/C7H10NO/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0877 kcal/mol

Physical Properties
Molecular Weight: 124.163 g/mol	logS: 0.20618	SlogP: 0.2328	Reactive groups: 0

Topological Properties
Globularity: 0.0943278	Sterimol/B1: 2.27071	Sterimol/B2: 3.14351	Sterimol/B3: 3.62275
Sterimol/B4: 3.62278	Sterimol/L: 10.7432

Surface and Volume Properties
Accessible surface: 315.194	Positive charged surface: 235.141	Negative charged surface: 80.0528	Volume: 133
Hydrophobic surface: 227.022	Hydrophilic surface: 88.172

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.