MMsINC Database Search


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MMsINC code: MMs01050196

Type: Neutral
Formula: C₁₅H₁₅FN₂O₃

SMILES:

Fc1ccccc1-c1noc(c1)C(=O)NCC1OCCC1

InChI:

InChI=1/C15H15FN2O3/c16-12-6-2-1-5-11(12)13-8-14(21-18-13)15(19)17-9-10-4-3-7-20-10/h1-2,5-6,8,10H,3-4,7,9H2,(H,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5774 kcal/mol

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

Topological Properties
Globularity: 0.0145894	Sterimol/B1: 2.85317	Sterimol/B2: 2.91073	Sterimol/B3: 3.22112
Sterimol/B4: 5.08122	Sterimol/L: 18.4025

Surface and Volume Properties
Accessible surface: 529.092	Positive charged surface: 326.644	Negative charged surface: 202.448	Volume: 264
Hydrophobic surface: 440.462	Hydrophilic surface: 88.63

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.