MMsINC Database Search


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MMsINC code: MMs00001369

Type: Ionized
Formula: C₁₁H₁₅FNO₂+

SMILES:

Fc1cc(ccc1)C([NH3+])CC(OCC)=O

InChI:

InChI=1/C11H14FNO2/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6,10H,2,7,13H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.75489 kcal/mol

Physical Properties
Molecular Weight: 212.244 g/mol	logS: -1.93769	SlogP: 1.1574	Reactive groups: 1

Topological Properties
Globularity: 0.0998624	Sterimol/B1: 2.18231	Sterimol/B2: 3.43588	Sterimol/B3: 3.90028
Sterimol/B4: 5.11169	Sterimol/L: 14.7126

Surface and Volume Properties
Accessible surface: 440.669	Positive charged surface: 292.309	Negative charged surface: 148.36	Volume: 205.5
Hydrophobic surface: 333.328	Hydrophilic surface: 107.341

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00001368
ACDBLOCKS-ZINC03678334