MMsINC Database Search


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MMsINC code: MMs00046788

Type: Neutral
Formula: C₁₂H₁₇FNO₂+

SMILES:

Fc1ccc(cc1)C1(OCC[N+](C1)(C)C)O

InChI:

InChI=1/C12H17FNO2/c1-14(2)7-8-16-12(15,9-14)10-3-5-11(13)6-4-10/h3-6,15H,7-9H2,1-2H3/q+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3189 kcal/mol

Physical Properties
Molecular Weight: 226.271 g/mol	logS: -1.56583	SlogP: 1.3889	Reactive groups: 0

Topological Properties
Globularity: 0.184905	Sterimol/B1: 2.30085	Sterimol/B2: 3.00857	Sterimol/B3: 4.64902
Sterimol/B4: 5.32505	Sterimol/L: 12.5509

Surface and Volume Properties
Accessible surface: 414.361	Positive charged surface: 312.927	Negative charged surface: 101.434	Volume: 214.75
Hydrophobic surface: 346.079	Hydrophilic surface: 68.282

Pharmacophoric Properties
Hydrogen bond donors: 1	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.