MMsINC Database Search


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MMsINC code: MMs01050152

Type: Neutral
Formula: C₁₄H₁₅FN₂O₃

SMILES:

Fc1ccc(cc1)-c1noc(c1)C(=O)NC(COC)C

InChI:

InChI=1/C14H15FN2O3/c1-9(8-19-2)16-14(18)13-7-12(17-20-13)10-3-5-11(15)6-4-10/h3-7,9H,8H2,1-2H3,(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2349 kcal/mol

Physical Properties
Molecular Weight: 278.283 g/mol	logS: -3.49029	SlogP: 2.2454	Reactive groups: 0

Topological Properties
Globularity: 0.0221805	Sterimol/B1: 2.22556	Sterimol/B2: 2.30763	Sterimol/B3: 4.19812
Sterimol/B4: 5.72539	Sterimol/L: 17.6688

Surface and Volume Properties
Accessible surface: 528.245	Positive charged surface: 329.021	Negative charged surface: 199.223	Volume: 257.75
Hydrophobic surface: 430.78	Hydrophilic surface: 97.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.