MMsINC Database Search


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MMsINC code: MMs01897371

Type: Tautomer
Formula: C₂₁H₂₀FNO₃

SMILES:

Fc1ccccc1C1N(CCCC)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C21H20FNO3/c1-2-3-13-23-18(15-11-7-8-12-16(15)22)17(20(25)21(23)26)19(24)14-9-5-4-6-10-14/h4-12,18,25H,2-3,13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6491 kcal/mol

Physical Properties
Molecular Weight: 353.393 g/mol	logS: -5.20178	SlogP: 4.2996	Reactive groups: 1

Topological Properties
Globularity: 0.252208	Sterimol/B1: 2.59704	Sterimol/B2: 3.11491	Sterimol/B3: 6.99421
Sterimol/B4: 9.16973	Sterimol/L: 15.06

Surface and Volume Properties
Accessible surface: 606.903	Positive charged surface: 347.394	Negative charged surface: 259.508	Volume: 337.625
Hydrophobic surface: 477.722	Hydrophilic surface: 129.181

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01897370
IBS-ZINC04813356