MMsINC Database Search


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MMsINC code: MMs00574991

Type: Neutral
Formula: C₂₀H₂₀FNO₃

SMILES:

Fc1ccccc1CN1c2c(cccc2)C2(OCC(CO2)(C)C)C1=O

InChI:

InChI=1/C20H20FNO3/c1-19(2)12-24-20(25-13-19)15-8-4-6-10-17(15)22(18(20)23)11-14-7-3-5-9-16(14)21/h3-10H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4893 kcal/mol

Physical Properties
Molecular Weight: 341.382 g/mol	logS: -4.76165	SlogP: 4.1762	Reactive groups: 0

Topological Properties
Globularity: 0.123558	Sterimol/B1: 2.69051	Sterimol/B2: 4.74533	Sterimol/B3: 5.87009
Sterimol/B4: 6.25573	Sterimol/L: 13.44

Surface and Volume Properties
Accessible surface: 552.774	Positive charged surface: 344.638	Negative charged surface: 208.135	Volume: 320
Hydrophobic surface: 477.141	Hydrophilic surface: 75.633

Pharmacophoric Properties
Hydrogen bond donors: 0	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.