MMsINC Database Search


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MMsINC code: MMs00000963

Type: Neutral
Formula: C₁₁H₁₃F₂NO₂

SMILES:

Fc1cc(F)ccc1C(N)CC(OCC)=O

InChI:

InChI=1/C11H13F2NO2/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5,10H,2,6,14H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8636 kcal/mol

Physical Properties
Molecular Weight: 229.226 g/mol	logS: -2.25706	SlogP: 2.0133	Reactive groups: 1

Topological Properties
Globularity: 0.0670323	Sterimol/B1: 2.43166	Sterimol/B2: 3.36912	Sterimol/B3: 4.05332
Sterimol/B4: 4.41593	Sterimol/L: 15.0293

Surface and Volume Properties
Accessible surface: 438.121	Positive charged surface: 256.73	Negative charged surface: 181.391	Volume: 207.125
Hydrophobic surface: 339.8	Hydrophilic surface: 98.321

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.