MMsINC Database Search


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MMsINC code: MMs01731010

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)=50.0737 kcal/mol

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

Topological Properties
Globularity: 0.0605445	Sterimol/B1: 2.4365	Sterimol/B2: 4.17394	Sterimol/B3: 4.2625
Sterimol/B4: 4.41866	Sterimol/L: 12.1956

Surface and Volume Properties
Accessible surface: 388.703	Positive charged surface: 278.448	Negative charged surface: 110.256	Volume: 179.875
Hydrophobic surface: 268.257	Hydrophilic surface: 120.446

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.