MMsINC Database Search


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MMsINC code: MMs01668250

Type: Neutral
Formula: C₁₇H₁₆FNO₄

SMILES:

Fc1cc(ccc1OC)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C17H16FNO4/c1-22-15-8-7-13(9-14(15)18)17(21)23-11-16(20)19-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4633 kcal/mol

Physical Properties
Molecular Weight: 317.316 g/mol	logS: -4.05244	SlogP: 2.5739	Reactive groups: 0

Topological Properties
Globularity: 0.0253283	Sterimol/B1: 3.61649	Sterimol/B2: 3.61909	Sterimol/B3: 3.99458
Sterimol/B4: 4.18074	Sterimol/L: 20.8398

Surface and Volume Properties
Accessible surface: 591.925	Positive charged surface: 364.196	Negative charged surface: 227.729	Volume: 294.875
Hydrophobic surface: 489.12	Hydrophilic surface: 102.805

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.