MMsINC Database Search


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MMsINC code: MMs02302339

Type: Neutral
Formula: C₁₅H₁₃FNO₂+

SMILES:

Fc1ccc(cc1)C(=O)C[n+]1cc(ccc1)C(=O)C

InChI:

InChI=1/C15H13FNO2/c1-11(18)13-3-2-8-17(9-13)10-15(19)12-4-6-14(16)7-5-12/h2-9H,10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4509 kcal/mol

Physical Properties
Molecular Weight: 258.272 g/mol	logS: -2.70286	SlogP: 2.4651	Reactive groups: 0

Topological Properties
Globularity: 0.0753636	Sterimol/B1: 2.85855	Sterimol/B2: 3.51201	Sterimol/B3: 3.74367
Sterimol/B4: 5.69969	Sterimol/L: 15.7021

Surface and Volume Properties
Accessible surface: 483.011	Positive charged surface: 274.99	Negative charged surface: 208.021	Volume: 243.5
Hydrophobic surface: 386.991	Hydrophilic surface: 96.02

Pharmacophoric Properties
Hydrogen bond donors: 0	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.