MMsINC Database Search


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MMsINC code: MMs00827153

Type: Neutral
Formula: C₁₄H₁₇FN₂O₃

SMILES:

Fc1ccc(NC2CC(=O)N(CCCOC)C2=O)cc1

InChI:

InChI=1/C14H17FN2O3/c1-20-8-2-7-17-13(18)9-12(14(17)19)16-11-5-3-10(15)4-6-11/h3-6,12,16H,2,7-9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2465 kcal/mol

Physical Properties
Molecular Weight: 280.299 g/mol	logS: -2.30538	SlogP: 1.4016	Reactive groups: 0

Topological Properties
Globularity: 0.0847718	Sterimol/B1: 2.14822	Sterimol/B2: 3.4997	Sterimol/B3: 4.20355
Sterimol/B4: 7.0194	Sterimol/L: 16.0179

Surface and Volume Properties
Accessible surface: 520.369	Positive charged surface: 346.398	Negative charged surface: 173.971	Volume: 259.875
Hydrophobic surface: 427.651	Hydrophilic surface: 92.718

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.