MMsINC Database Search


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MMsINC code: MMs01050126

Type: Neutral
Formula: C₁₅H₁₅FN₂O₃

SMILES:

Fc1ccc(cc1)-c1noc(c1)C(=O)NCC1OCCC1

InChI:

InChI=1/C15H15FN2O3/c16-11-5-3-10(4-6-11)13-8-14(21-18-13)15(19)17-9-12-2-1-7-20-12/h3-6,8,12H,1-2,7,9H2,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7538 kcal/mol

Physical Properties
Molecular Weight: 290.294 g/mol	logS: -3.71546	SlogP: 2.3895	Reactive groups: 0

Topological Properties
Globularity: 0.0177842	Sterimol/B1: 2.4236	Sterimol/B2: 2.82092	Sterimol/B3: 3.35391
Sterimol/B4: 5.2638	Sterimol/L: 18.7309

Surface and Volume Properties
Accessible surface: 529.891	Positive charged surface: 321.204	Negative charged surface: 208.687	Volume: 263.5
Hydrophobic surface: 441.567	Hydrophilic surface: 88.324

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.