MMsINC Database Search


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MMsINC code: MMs02841542

Type: Neutral
Formula: C₉H₁₄NO₂+

SMILES:

Oc1ccc(O)cc1[N+](C)(C)C

InChI:

InChI=1/C9H13NO2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3,(H-,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6875 kcal/mol

Physical Properties
Molecular Weight: 168.216 g/mol	logS: -0.45801	SlogP: 1.2945	Reactive groups: 0

Topological Properties
Globularity: 0.181244	Sterimol/B1: 2.00875	Sterimol/B2: 3.39084	Sterimol/B3: 3.73007
Sterimol/B4: 5.8217	Sterimol/L: 9.84526

Surface and Volume Properties
Accessible surface: 356.635	Positive charged surface: 278.955	Negative charged surface: 77.6796	Volume: 169.625
Hydrophobic surface: 220.394	Hydrophilic surface: 136.241

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.