MMsINC Database Search


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MMsINC code: MMs03405790

Type: Neutral
Formula: C₁₀H₁₂NO+

SMILES:

O=C(\C=C/c1[n+](cccc1)C)C

InChI:

InChI=1/C10H12NO/c1-9(12)6-7-10-5-3-4-8-11(10)2/h3-8H,1-2H3/q+1/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4796 kcal/mol

Physical Properties
Molecular Weight: 162.212 g/mol	logS: -0.96737	SlogP: 1.4725	Reactive groups: 1

Topological Properties
Globularity: 0.237824	Sterimol/B1: 2.52137	Sterimol/B2: 3.95316	Sterimol/B3: 4.24385
Sterimol/B4: 4.99216	Sterimol/L: 10.5435

Surface and Volume Properties
Accessible surface: 363.995	Positive charged surface: 257.534	Negative charged surface: 106.461	Volume: 171.125
Hydrophobic surface: 312.518	Hydrophilic surface: 51.477

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.