MMsINC Database Search


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MMsINC code: MMs00500530

Type: Neutral
Formula: C₁₁H₁₄FNO₂

SMILES:

Fc1ccc(cc1)C(N)CC(OCC)=O

InChI:

InChI=1/C11H14FNO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10H,2,7,13H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4729 kcal/mol

Physical Properties
Molecular Weight: 211.236 g/mol	logS: -1.96208	SlogP: 1.8742	Reactive groups: 1

Topological Properties
Globularity: 0.0794554	Sterimol/B1: 2.28349	Sterimol/B2: 3.36814	Sterimol/B3: 3.99151
Sterimol/B4: 4.24479	Sterimol/L: 15.0284

Surface and Volume Properties
Accessible surface: 429.523	Positive charged surface: 264.813	Negative charged surface: 164.71	Volume: 204
Hydrophobic surface: 329.799	Hydrophilic surface: 99.724

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.