MMsINC Database Search


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MMsINC code: MMs02249543

Type: Neutral
Formula: C₁₂H₁₄NO₂+

SMILES:

OC(C[n+]1c2c(cccc2)ccc1)CO

InChI:

InChI=1/C12H14NO2/c14-9-11(15)8-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14-15H,8-9H2/q+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2385 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -1.43796	SlogP: 0.7469	Reactive groups: 0

Topological Properties
Globularity: 0.0680628	Sterimol/B1: 2.77853	Sterimol/B2: 2.95716	Sterimol/B3: 3.15229
Sterimol/B4: 7.07947	Sterimol/L: 12.1151

Surface and Volume Properties
Accessible surface: 411.367	Positive charged surface: 266.428	Negative charged surface: 139.403	Volume: 203.875
Hydrophobic surface: 297.636	Hydrophilic surface: 113.731

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