MMsINC Database Search


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MMsINC code: MMs01588251

Type: Neutral
Formula: C₂₀H₂₂FNO₃

SMILES:

Fc1ccccc1C(OC(C(=O)NC(CCc1ccccc1)C)C)=O

InChI:

InChI=1/C20H22FNO3/c1-14(12-13-16-8-4-3-5-9-16)22-19(23)15(2)25-20(24)17-10-6-7-11-18(17)21/h3-11,14-15H,12-13H2,1-2H3,(H,22,23)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1405 kcal/mol

Physical Properties
Molecular Weight: 343.398 g/mol	logS: -4.91972	SlogP: 3.50847	Reactive groups: 0

Topological Properties
Globularity: 0.0764045	Sterimol/B1: 2.02331	Sterimol/B2: 3.9445	Sterimol/B3: 4.39253
Sterimol/B4: 7.61566	Sterimol/L: 19.4579

Surface and Volume Properties
Accessible surface: 638.745	Positive charged surface: 368.531	Negative charged surface: 270.214	Volume: 337.25
Hydrophobic surface: 539.183	Hydrophilic surface: 99.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.