MMsINC Database Search


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MMsINC code: MMs03253448

Type: Neutral
Formula: C₁₃H₁₁FN₂O₃

SMILES:

Fc1ccc(cc1)\C=C\1/NC(=O)CN(C(=O)C)C/1=O

InChI:

InChI=1/C13H11FN2O3/c1-8(17)16-7-12(18)15-11(13(16)19)6-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,15,18)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5248 kcal/mol

Physical Properties
Molecular Weight: 262.24 g/mol	logS: -3.00745	SlogP: 0.6715	Reactive groups: 0

Topological Properties
Globularity: 0.0551819	Sterimol/B1: 2.5718	Sterimol/B2: 2.58699	Sterimol/B3: 3.24258
Sterimol/B4: 6.67868	Sterimol/L: 12.5347

Surface and Volume Properties
Accessible surface: 446.71	Positive charged surface: 243.609	Negative charged surface: 203.101	Volume: 225.875
Hydrophobic surface: 315.826	Hydrophilic surface: 130.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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.