MMsINC Database Search


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MMsINC code: MMs00592608

Type: Neutral
Formula: C₁₀H₁₄NO+

SMILES:

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

InChI:

InChI=1/C10H14NO/c1-9(12)6-7-10-5-3-4-8-11(10)2/h3-9,12H,1-2H3/q+1/b7-6-/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5858 kcal/mol

Physical Properties
Molecular Weight: 164.228 g/mol	logS: -0.75333	SlogP: 1.2643	Reactive groups: 0

Topological Properties
Globularity: 0.279459	Sterimol/B1: 2.50804	Sterimol/B2: 4.06156	Sterimol/B3: 4.46604
Sterimol/B4: 5.25082	Sterimol/L: 10.3677

Surface and Volume Properties
Accessible surface: 370.162	Positive charged surface: 269.609	Negative charged surface: 100.553	Volume: 179.5
Hydrophobic surface: 254.844	Hydrophilic surface: 115.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.