MMsINC Database Search


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MMsINC code: MMs00608364

Type: Neutral
Formula: C₁₄H₁₂FNO₂

SMILES:

Fc1ccc(cc1)COc1ccccc1\C=N\O

InChI:

InChI=1/C14H12FNO2/c15-13-7-5-11(6-8-13)10-18-14-4-2-1-3-12(14)9-16-17/h1-9,17H,10H2/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1502 kcal/mol

Physical Properties
Molecular Weight: 245.253 g/mol	logS: -3.31947	SlogP: 3.4792	Reactive groups: 0

Topological Properties
Globularity: 0.0860171	Sterimol/B1: 3.56466	Sterimol/B2: 3.61837	Sterimol/B3: 3.62088
Sterimol/B4: 6.22223	Sterimol/L: 14.3586

Surface and Volume Properties
Accessible surface: 472.634	Positive charged surface: 267.849	Negative charged surface: 204.785	Volume: 229.75
Hydrophobic surface: 384.253	Hydrophilic surface: 88.381

Pharmacophoric Properties
Hydrogen bond donors: 1	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.