MMsINC Database Search


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MMsINC code: MMs01224878

Type: Neutral
Formula: C₁₆H₁₄FNO₃

SMILES:

Fc1ccc(cc1)C(OCC(=O)Nc1ccc(cc1)C)=O

InChI:

InChI=1/C16H14FNO3/c1-11-2-8-14(9-3-11)18-15(19)10-21-16(20)12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6634 kcal/mol

Physical Properties
Molecular Weight: 287.29 g/mol	logS: -4.53194	SlogP: 2.92962	Reactive groups: 0

Topological Properties
Globularity: 0.0126549	Sterimol/B1: 2.59422	Sterimol/B2: 2.75628	Sterimol/B3: 3.13972
Sterimol/B4: 5.40587	Sterimol/L: 17.8261

Surface and Volume Properties
Accessible surface: 540.583	Positive charged surface: 300.23	Negative charged surface: 240.353	Volume: 265.875
Hydrophobic surface: 456.685	Hydrophilic surface: 83.898

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