MMsINC Database Search


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MMsINC code: MMs00530645

Type: Neutral
Formula: C₁₉H₁₆FNO₂

SMILES:

Fc1ccccc1OCCNC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H16FNO2/c20-17-10-3-4-11-18(17)23-13-12-21-19(22)16-9-5-7-14-6-1-2-8-15(14)16/h1-11H,12-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4166 kcal/mol

Physical Properties
Molecular Weight: 309.34 g/mol	logS: -5.54859	SlogP: 3.7877	Reactive groups: 0

Topological Properties
Globularity: 0.0330318	Sterimol/B1: 3.40794	Sterimol/B2: 3.47982	Sterimol/B3: 3.929
Sterimol/B4: 5.27884	Sterimol/L: 17.9912

Surface and Volume Properties
Accessible surface: 563.347	Positive charged surface: 307.981	Negative charged surface: 244.294	Volume: 294.625
Hydrophobic surface: 528.196	Hydrophilic surface: 35.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.