MMsINC Database Search


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MMsINC code: MMs02344763

Type: Neutral
Formula: C₇H₁₀NO+

SMILES:

O(C)c1[n+](cccc1)C

InChI:

InChI=1/C7H10NO/c1-8-6-4-3-5-7(8)9-2/h3-6H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5877 kcal/mol

Physical Properties
Molecular Weight: 124.163 g/mol	logS: -0.358	SlogP: 0.8789	Reactive groups: 0

Topological Properties
Globularity: 0.0450132	Sterimol/B1: 1.969	Sterimol/B2: 2.40957	Sterimol/B3: 2.51177
Sterimol/B4: 6.76183	Sterimol/L: 9.4118

Surface and Volume Properties
Accessible surface: 311.95	Positive charged surface: 258.947	Negative charged surface: 53.0026	Volume: 132.75
Hydrophobic surface: 261.027	Hydrophilic surface: 50.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.