MMsINC Database Search


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MMsINC code: MMs03020793

Type: Neutral
Formula: C₁₂H₁₃FN₂O₃

SMILES:

Fc1cc(ccc1)C1OC(=O)N(C1)C(=O)NCC

InChI:

InChI=1/C12H13FN2O3/c1-2-14-11(16)15-7-10(18-12(15)17)8-4-3-5-9(13)6-8/h3-6,10H,2,7H2,1H3,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9275 kcal/mol

Physical Properties
Molecular Weight: 252.245 g/mol	logS: -2.5014	SlogP: 2.144	Reactive groups: 0

Topological Properties
Globularity: 0.124795	Sterimol/B1: 2.21485	Sterimol/B2: 3.75809	Sterimol/B3: 4.37744
Sterimol/B4: 6.81686	Sterimol/L: 13.7131

Surface and Volume Properties
Accessible surface: 456.941	Positive charged surface: 267.762	Negative charged surface: 189.179	Volume: 225.5
Hydrophobic surface: 333.603	Hydrophilic surface: 123.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.