MMsINC Database Search


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MMsINC code: MMs00534822

Type: Neutral
Formula: C₁₂H₁₃FN₂O₃

SMILES:

Fc1ccccc1NC(=O)C(=O)NCCOC=C

InChI:

InChI=1/C12H13FN2O3/c1-2-18-8-7-14-11(16)12(17)15-10-6-4-3-5-9(10)13/h2-6H,1,7-8H2,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0723 kcal/mol

Physical Properties
Molecular Weight: 252.245 g/mol	logS: -2.33836	SlogP: 1.0405	Reactive groups: 1

Topological Properties
Globularity: 0.0511049	Sterimol/B1: 2.17188	Sterimol/B2: 2.31674	Sterimol/B3: 4.19421
Sterimol/B4: 6.45	Sterimol/L: 15.5536

Surface and Volume Properties
Accessible surface: 500.126	Positive charged surface: 290.006	Negative charged surface: 210.12	Volume: 230.875
Hydrophobic surface: 360.133	Hydrophilic surface: 139.993

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.