MMsINC Database Search


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MMsINC code: MMs02982117

Type: Neutral
Formula: C₂₂H₂₀FNO₃

SMILES:

Fc1ccc(cc1)C(NCc1cc(Oc2ccccc2)ccc1)CC(O)=O

InChI:

InChI=1/C22H20FNO3/c23-18-11-9-17(10-12-18)21(14-22(25)26)24-15-16-5-4-8-20(13-16)27-19-6-2-1-3-7-19/h1-13,21,24H,14-15H2,(H,25,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4734 kcal/mol

Physical Properties
Molecular Weight: 365.404 g/mol	logS: -4.84873	SlogP: 5.2855	Reactive groups: 0

Topological Properties
Globularity: 0.076663	Sterimol/B1: 3.41015	Sterimol/B2: 4.43255	Sterimol/B3: 4.58192
Sterimol/B4: 6.47091	Sterimol/L: 18.2009

Surface and Volume Properties
Accessible surface: 641.831	Positive charged surface: 364.648	Negative charged surface: 277.183	Volume: 349
Hydrophobic surface: 544.165	Hydrophilic surface: 97.666

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.