MMsINC Database Search


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MMsINC code: MMs03539152

Type: Neutral
Formula: C₁₂H₁₆FNO

SMILES:

Fc1ccc(cc1)C[N+]1([O-])CCCCC1

InChI:

InChI=1/C12H16FNO/c13-12-6-4-11(5-7-12)10-14(15)8-2-1-3-9-14/h4-7H,1-3,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3536 kcal/mol

Physical Properties
Molecular Weight: 209.264 g/mol	logS: -2.63875	SlogP: 3.0906	Reactive groups: 0

Topological Properties
Globularity: 0.141323	Sterimol/B1: 2.44163	Sterimol/B2: 2.81466	Sterimol/B3: 3.9452
Sterimol/B4: 5.24487	Sterimol/L: 12.3468

Surface and Volume Properties
Accessible surface: 403.728	Positive charged surface: 269.225	Negative charged surface: 134.503	Volume: 209
Hydrophobic surface: 382.68	Hydrophilic surface: 21.048

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