MMsINC Database Search


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MMsINC code: MMs02892629

Type: Neutral
Formula: C₁₇H₂₀FNO₂

SMILES:

Fc1ccc(cc1)C(O)CCNc1ccc(OCC)cc1

InChI:

InChI=1/C17H20FNO2/c1-2-21-16-9-7-15(8-10-16)19-12-11-17(20)13-3-5-14(18)6-4-13/h3-10,17,19-20H,2,11-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6538 kcal/mol

Physical Properties
Molecular Weight: 289.35 g/mol	logS: -3.62104	SlogP: 3.8555	Reactive groups: 0

Topological Properties
Globularity: 0.0381717	Sterimol/B1: 2.75106	Sterimol/B2: 3.59546	Sterimol/B3: 3.77579
Sterimol/B4: 5.24405	Sterimol/L: 19.6283

Surface and Volume Properties
Accessible surface: 569.457	Positive charged surface: 349.598	Negative charged surface: 219.859	Volume: 288.625
Hydrophobic surface: 483.439	Hydrophilic surface: 86.018

Pharmacophoric Properties
Hydrogen bond donors: 2	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.