MMsINC Database Search


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MMsINC code: MMs02082901

Type: Neutral
Formula: C₁₄H₁₇FN₂O₃

SMILES:

Fc1cc(NC(=O)C(=O)NCC2OCCC2)ccc1C

InChI:

InChI=1/C14H17FN2O3/c1-9-4-5-10(7-12(9)15)17-14(19)13(18)16-8-11-3-2-6-20-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,16,18)(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.16 kcal/mol

Physical Properties
Molecular Weight: 280.299 g/mol	logS: -2.91001	SlogP: 1.36782	Reactive groups: 0

Topological Properties
Globularity: 0.0185784	Sterimol/B1: 2.99066	Sterimol/B2: 3.03225	Sterimol/B3: 3.18555
Sterimol/B4: 5.09477	Sterimol/L: 17.954

Surface and Volume Properties
Accessible surface: 533.041	Positive charged surface: 353.911	Negative charged surface: 179.13	Volume: 258.5
Hydrophobic surface: 424.387	Hydrophilic surface: 108.654

Pharmacophoric Properties
Hydrogen bond donors: 2	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.