MMsINC Database Search


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MMsINC code: MMs01616619

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1ccc(cc1)CNC(=O)COc1cc(ccc1)C(=O)C

InChI:

InChI=1/C17H16FNO3/c1-12(20)14-3-2-4-16(9-14)22-11-17(21)19-10-13-5-7-15(18)8-6-13/h2-9H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2363 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -3.98298	SlogP: 2.9899	Reactive groups: 0

Topological Properties
Globularity: 0.0304829	Sterimol/B1: 3.61942	Sterimol/B2: 3.62019	Sterimol/B3: 3.82009
Sterimol/B4: 4.60361	Sterimol/L: 19.4273

Surface and Volume Properties
Accessible surface: 569.453	Positive charged surface: 315.865	Negative charged surface: 253.588	Volume: 285.375
Hydrophobic surface: 461.82	Hydrophilic surface: 107.633

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.