MMsINC Database Search


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MMsINC code: MMs00002451

Type: Neutral
Formula: C₁₁H₁₄FNO₂

SMILES:

Fc1ccccc1CC(N)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5749 kcal/mol

Physical Properties
Molecular Weight: 211.236 g/mol	logS: -2.14163	SlogP: 1.25857	Reactive groups: 0

Topological Properties
Globularity: 0.0580511	Sterimol/B1: 2.78956	Sterimol/B2: 2.97716	Sterimol/B3: 3.39695
Sterimol/B4: 5.1013	Sterimol/L: 14.3131

Surface and Volume Properties
Accessible surface: 436.647	Positive charged surface: 275.721	Negative charged surface: 160.926	Volume: 202.5
Hydrophobic surface: 332.246	Hydrophilic surface: 104.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.